Polygonal finite elements remain an attractive option in finite element analysis due to their flexibility in modelingarbitrary shapes compared to triangles.In this study,a pentagonal membrane element was developed wit...Polygonal finite elements remain an attractive option in finite element analysis due to their flexibility in modelingarbitrary shapes compared to triangles.In this study,a pentagonal membrane element was developed with thestrain approach for the first time.The element possesses invariance,and the equilibrium constraint was appliedto the assumed strain field using corrective coefficients.Inspired by the advancing front technique,a pentagonalmesh was generated,and the mesh quality was enhanced with Laplacian smoothing.The performance of thedeveloped pentagonal element was assessed in a few numerical tests,and the results revealed its suitability inmodeling the bending of beams.Besides,the numerical results are enhanced when pentagonal elements are usedin mesh transitions along boundaries to smoothen curved edges and capture distributed loads.展开更多
Single-crystal graphene domains grown by chemical vapor deposition （CVD） intrinsically tend to have a six-fold symmetry; however, several factors can influence the growth kinetics, which can in turn lead to the form...Single-crystal graphene domains grown by chemical vapor deposition （CVD） intrinsically tend to have a six-fold symmetry; however, several factors can influence the growth kinetics, which can in turn lead to the formation of graphene with different shapes. Here we report the growth of oriented large-area pentagonal single-crystal graphene domains on Cu foils by CVD. We found that high-index Cu planes contributed selectively to the formation of pentagonal graphene. Our results indicated that lattice steps present on the crystalline surface of the underlying Cu promoted graphene growth in the direction perpendicular to the steps and finally led to the disappearance of one of the edges forming a pentagon. In addition, hydrogen promoted the formation of pentagonal domains. This work provides new insights into the mechanism of graphene growth.展开更多
The petroleum industry has a complex,inflexible and challenging supply chain(SC)that impacts both the national economy as well as people’s daily lives with a range of services,including transportation,heating,electri...The petroleum industry has a complex,inflexible and challenging supply chain(SC)that impacts both the national economy as well as people’s daily lives with a range of services,including transportation,heating,electricity,lubricants,as well as chemicals and petrochemicals.In the petroleum industry,supply chain management presents several challenges,especially in the logistics sector,that are not found in other industries.In addition,logistical challenges contribute significantly to the cost of oil.Uncertainty regarding customer demand and supply significantly affects SC networks.Hence,SC flexibility can be maintained by addressing uncertainty.On the other hand,in the real world,decision-making challenges are often ambiguous or vague.In some cases,measurements are incorrect owing to measurement errors,instrument faults,etc.,which lead to a pentagonal fuzzy number(PFN)which is the extension of a fuzzy number.Therefore,it is necessary to develop quantitative models to optimize logistics operations and supply chain networks.This study proposed a linear programming model under an uncertain environment.The model minimizes the cost along the refineries,depots,multimode transport and demand nodes.Further developed pentagonal fuzzy optimization,an alternative approach is developed to solve the downstream supply chain using themixed-integer linear programming(MILP)model to obtain a feasible solution to the fuzzy transportation cost problem.In this model,the coefficient of the transportation costs and parameters is assumed to be a pentagonal fuzzy number.Furthermore,defuzzification is performed using an accuracy function.To validate the model and technique and feasibility solution,an illustrative example of the oil and gas SC is considered,providing improved results compared with existing techniques and demonstrating its ability to benefit petroleum companies is the objective of this study.展开更多
We designed and optimized a large number of the isomers of Si12＋ at the level of density functional theory （DFT）-B3LYP/6-311＋＋G（d） using the Gaussian 03 software package. An unambiguous structure of the Si12＋ ...We designed and optimized a large number of the isomers of Si12＋ at the level of density functional theory （DFT）-B3LYP/6-311＋＋G（d） using the Gaussian 03 software package. An unambiguous structure of the Si12＋ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen＋（n=2―15） clusters were determined by the all-electron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin＋ geometries. Most structures of Gen＋ and Sin＋ are similar except the ones of those for n=9, 12, 13 and 14, and the pentagonal bipyramid motif and the tri-capped trigonal prism（TTP） motif often appear in the Sin＋ and Gen＋（n=7―15） structures（except for Si14＋）.展开更多
Two novel complexes {[Zn（IM4py）2（tp）（H2O）]2H2O}. 1 and {[Cd（IM4py）2（tp）- （H2O）]1.25H2O},, 2 （IM4py = 2-（4＇-pyridinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl and tp = terephthalate dianion） have been sy...Two novel complexes {[Zn（IM4py）2（tp）（H2O）]2H2O}. 1 and {[Cd（IM4py）2（tp）- （H2O）]1.25H2O},, 2 （IM4py = 2-（4＇-pyridinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl and tp = terephthalate dianion） have been synthesized and characterized by elemental analyses, IR spectrum and single-crystal X-ray diffraction. Crystal data for complex I： monoclinic, space group C2/c, a = 20.648（7）, b = 12.130（4）, c = 14.036（4） A, β = 106.351（5）°, C32H42N6O9Zn, Mr = 720.09, V = 3373.3（2） A3, Z= 4, Dc = 1.418 g/cm^3μt（MoKα） = 0.790 mm^-1, F（000） = 1512, the final R = 0.0407 and wR = 0.0894 for 3480 independent reflections with Rint = 0.0432. Crystal data for complex 2： monoclinic, space group C2/c, a = 21.332（6）, b = 12.063（3）, c = 14.246（4） A, β = 106.704（4）°, C32H40.50N6O8.25Cd, Mr = 753.60, V= 3511.2（2） A^3, Z = 4, Dc = 1.426 g/cm^3,μ（MoKα） = 0.679 mm^--1, F（000） = 1554, the final R = 0.0419 and wR = 0.0961 for 3627 independent reflections with Rint = 0.0440. The framework structures of complexes 1 and 2 are 3-D networks via the hydrogen bonds among 1-D chains. The notable characteristics of the two complexes are that the coordination polyhedron of Zn（Ⅱ） adopts a rare distorted five-coordinate square pyramidal geometry in 1, and the Cd（Ⅱ） complex exhibits an unusual distorted seven-coordinate pentagonal bipyramid in 2.展开更多
This paper describes the multiband behaviour as well as the response for dielectric loading of a pentagonal fractal patch antenna designed at frequency f = 2.45 GHz. The proposed antenna shape has been obtained by int...This paper describes the multiband behaviour as well as the response for dielectric loading of a pentagonal fractal patch antenna designed at frequency f = 2.45 GHz. The proposed antenna shape has been obtained by introducing slots in a pentagonal patch antenna up to second iteration. Detailed design steps and results of the designs are studied and investigated in this paper. Simulated and measured results reveal that the antenna will be operated at three different frequency bands—2.17 GHz, 3.56 GHz, and 7.93 GHz with acceptable performances (i.e. VSWR < 2). The measured results for the antennas are in good agreement with simulated results. The proposed antenna maintains good radiation pattern with gain. However dielectric loading increases its radiation efficiency at the cost of significant decrease in gain and directivity.展开更多
This paper introduced a way of fractal to solve the problem of taking count of the integer partitions, furthermore, using the method in this paper some recurrence equations concerning the integer partitions can be ded...This paper introduced a way of fractal to solve the problem of taking count of the integer partitions, furthermore, using the method in this paper some recurrence equations concerning the integer partitions can be deduced, including the pentagonal number theorem.展开更多
Microscope observations of normal human ke- ratinocytes (NHK) propagated in a serum-free medium reveal a high frequency (>70%) of pentagonally-shaped colonies over a wide range of colony sizes that persist over man...Microscope observations of normal human ke- ratinocytes (NHK) propagated in a serum-free medium reveal a high frequency (>70%) of pentagonally-shaped colonies over a wide range of colony sizes that persist over many sequential cell generations. NHK colonies derived from sin- gle cell isolates also display pentagonal symme- try as confirmed by a photographic technique known as “Markham Rotation”. The generality of pentagonal cellular morphology was extended to observations in situ of pentagonally-shaped basal layer epidermal cells of normal human epidermis, monolayer cultures of normal and immortalized keratinocytes, several different ch- ick embryo cells, and in previously published photographs. Statistical methods were applied that differentiate planar close-packing of polygonal configurations observed in living cellular system from several examples of non-living cellular aggregates that were produced spontaneously in nature or in the laboratory under defined physico-chemical conditions.展开更多
In this study, the effective resistance between any two lattice sites in a two-dimensional pentagonal lattice structure of identical resistors is determined by means of the lattice Green’s function method.Some numeri...In this study, the effective resistance between any two lattice sites in a two-dimensional pentagonal lattice structure of identical resistors is determined by means of the lattice Green’s function method.Some numerical results of the resistance for small separations between lattice sites are presented.展开更多
The velocity field in a single Plateau border（PB） of the aluminum foam in the drainage process is studied using a mathematical model for the flow inside a microchannel.We show that the liquid/gas interface mobility ...The velocity field in a single Plateau border（PB） of the aluminum foam in the drainage process is studied using a mathematical model for the flow inside a microchannel.We show that the liquid/gas interface mobility characterized by the Newtonian surface viscosity has a substantial effect on the velocity inside the single PB.With the same liquid/gas interfacial mobility and the same radius of the curvature,the maximum velocity inside an exterior PB is about 6～8 times as large as that inside an interior PB.We also find a critical value of the interfacial mobility in the interior PB.For the values greater and less than this critical value,the effects of the film thickness on the velocity in the PB show opposite tendencies.Based on the multiscale methodology,with the coupling between the microscale and the macroscale and the results obtained from the microscopical model,a simplified macroscopical drainage model is presented for the aluminum foams.The comparisons among the computational results obtained from the present model,the experimental data quoted in the literature,and the results of the classical drainage equation show a reasonable agreement.The computational results reveal that the liquid holdup of the foams is strongly dependent on the value of the mobility and the bubble radius.展开更多
Based on some necessary conditions for double pyramidal central configurations with a concave pentagonal base, for any given ratio of masses, the existence and uniqueness of a class of double pyramidal central configu...Based on some necessary conditions for double pyramidal central configurations with a concave pentagonal base, for any given ratio of masses, the existence and uniqueness of a class of double pyramidal central configurations with a concave pentagonal base in 7-body problems are proved and the range of the ratio between radius and half-height is obtained, within which the 7 bodies involved form a central configuration or form uniquely a central configuration.展开更多
Magnetism has revolutionized important technologies,and continues to bring forth new phenomena in emergent materials and reduced dimensions.Here,using first-principles calculations,we demonstrate that the already-synt...Magnetism has revolutionized important technologies,and continues to bring forth new phenomena in emergent materials and reduced dimensions.Here,using first-principles calculations,we demonstrate that the already-synthesized two-dimensional(2D)Ni-tetracyanoquinodimethane(Ni_(2)(TCNQ)_(2))lattice is a stable ferromagnetism material with multiple spin-polarized Dirac cones.The conical bands in proximity of the Fermi level can be tuned by external tensile strain and show the fourfold degenerate electronic states at the critical tensile strain of~2.35%,whose energy dispersion is consistent with 2D Cairo pentagonal lattice.In addition,spin-orbital coupling can open a band gap at the Dirac point of A,leading to topologically nontrivial electronic states characterized by the non-zero Chern number and the edge states of nanoribbon.Our results offer versatile platforms for the realization of massless spintronics with full-spin polarization in 2D Cairo pentagonal Ni_(2)(TCNQ)_(2) Lattice.展开更多
An sp^(2)-sp^(3) hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations.The structure of HSH-carbon can be regarded as a template polymerization of[1.1.1]propellane molecules in a he...An sp^(2)-sp^(3) hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations.The structure of HSH-carbon can be regarded as a template polymerization of[1.1.1]propellane molecules in a hexagonal lattice,as well as,an AA stacking of recently reported HSH-C10 consisting of carbon trigonal bipyramids.Based on calculations,the stability of this structure is demonstrated in terms of the cohesive energy,phonon dispersion,Born–Huang stability criteria,and ab initio molecular dynamics.HSHcarbon is predicted to be a semiconductor with an indirect energy gap of 3.56 eV at the PBE level or 4.80 eV at the HSE06 level.It is larger than the gap of Si and close to the gap of c-diamond,which indicates HSH-carbon is potentially an ultrawide bandgap semiconductor.The effective masses of carriers in the VB and CB edge are comparable with wide bandgap semiconductors such as GaN and ZnO.The elastic behavior of HSH-carbon such as bulk modulus,Young’s modulus and shear modulus is comparable with that of T-carbon and much smaller than that of c-diamond,which suggests that HSH-carbon would be much easier to be processed than c-diamond in practice.展开更多
Two-dimensional(2D)magnetic crystals have been extensively explored thanks to their potential applications in spintronics,valleytronics,and topological superconductivity.Here we report a novel monolayer magnet,namely ...Two-dimensional(2D)magnetic crystals have been extensively explored thanks to their potential applications in spintronics,valleytronics,and topological superconductivity.Here we report a novel monolayer magnet,namely puckered pentagonal VTe_(2)(PP-VTe_(2)),intriguing atomic and electronic structures of which were firmly validated from first-principles calculations.The PP-VTe_(2) exhibits strong intrinsic ferromagnetism and semiconducting property distinct from the half-metallic bulk pyrite VTe_(2)(BP-VTe_(2))phase.An unusual magnetic anisotropy with large magnetic exchange energies is found.More interestingly,the multiferroic coupling between its 2D ferroelasticity and in-plane magnetization is further identified in PP-VTe_(2),lending it unprecedented controllability with external strains and electric fields.Serving as an emergent 2D ferromagnetic semiconductor with a novel crystal structure,monolayer PP-VTe_(2) provides an ideal platform for exploring exotic crystalline and spin configurations in low-dimensional systems.展开更多
基金supported by the Research Management Centre(RMC)of Multimedia University,Malaysia(Grant No.MMUI/220016).
文摘Polygonal finite elements remain an attractive option in finite element analysis due to their flexibility in modelingarbitrary shapes compared to triangles.In this study,a pentagonal membrane element was developed with thestrain approach for the first time.The element possesses invariance,and the equilibrium constraint was appliedto the assumed strain field using corrective coefficients.Inspired by the advancing front technique,a pentagonalmesh was generated,and the mesh quality was enhanced with Laplacian smoothing.The performance of thedeveloped pentagonal element was assessed in a few numerical tests,and the results revealed its suitability inmodeling the bending of beams.Besides,the numerical results are enhanced when pentagonal elements are usedin mesh transitions along boundaries to smoothen curved edges and capture distributed loads.
基金This work was supported by the National Natural Science Foundation of China （Nos. 51422204 and 51372132） and the National Basic Research Program of China （No. 2013CB228506）.
文摘Single-crystal graphene domains grown by chemical vapor deposition （CVD） intrinsically tend to have a six-fold symmetry; however, several factors can influence the growth kinetics, which can in turn lead to the formation of graphene with different shapes. Here we report the growth of oriented large-area pentagonal single-crystal graphene domains on Cu foils by CVD. We found that high-index Cu planes contributed selectively to the formation of pentagonal graphene. Our results indicated that lattice steps present on the crystalline surface of the underlying Cu promoted graphene growth in the direction perpendicular to the steps and finally led to the disappearance of one of the edges forming a pentagon. In addition, hydrogen promoted the formation of pentagonal domains. This work provides new insights into the mechanism of graphene growth.
文摘The petroleum industry has a complex,inflexible and challenging supply chain(SC)that impacts both the national economy as well as people’s daily lives with a range of services,including transportation,heating,electricity,lubricants,as well as chemicals and petrochemicals.In the petroleum industry,supply chain management presents several challenges,especially in the logistics sector,that are not found in other industries.In addition,logistical challenges contribute significantly to the cost of oil.Uncertainty regarding customer demand and supply significantly affects SC networks.Hence,SC flexibility can be maintained by addressing uncertainty.On the other hand,in the real world,decision-making challenges are often ambiguous or vague.In some cases,measurements are incorrect owing to measurement errors,instrument faults,etc.,which lead to a pentagonal fuzzy number(PFN)which is the extension of a fuzzy number.Therefore,it is necessary to develop quantitative models to optimize logistics operations and supply chain networks.This study proposed a linear programming model under an uncertain environment.The model minimizes the cost along the refineries,depots,multimode transport and demand nodes.Further developed pentagonal fuzzy optimization,an alternative approach is developed to solve the downstream supply chain using themixed-integer linear programming(MILP)model to obtain a feasible solution to the fuzzy transportation cost problem.In this model,the coefficient of the transportation costs and parameters is assumed to be a pentagonal fuzzy number.Furthermore,defuzzification is performed using an accuracy function.To validate the model and technique and feasibility solution,an illustrative example of the oil and gas SC is considered,providing improved results compared with existing techniques and demonstrating its ability to benefit petroleum companies is the objective of this study.
基金Supported by the National Natural Science Foundation of China(Nos.20773047 and 21043001)
文摘We designed and optimized a large number of the isomers of Si12＋ at the level of density functional theory （DFT）-B3LYP/6-311＋＋G（d） using the Gaussian 03 software package. An unambiguous structure of the Si12＋ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen＋（n=2―15） clusters were determined by the all-electron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin＋ geometries. Most structures of Gen＋ and Sin＋ are similar except the ones of those for n=9, 12, 13 and 14, and the pentagonal bipyramid motif and the tri-capped trigonal prism（TTP） motif often appear in the Sin＋ and Gen＋（n=7―15） structures（except for Si14＋）.
基金This work was supported by the National Natural Science Foundation of China (No. 20331010 and 20571045) Natural Science Foundation of Tianjin (No. 043602211)
文摘Two novel complexes {[Zn（IM4py）2（tp）（H2O）]2H2O}. 1 and {[Cd（IM4py）2（tp）- （H2O）]1.25H2O},, 2 （IM4py = 2-（4＇-pyridinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl and tp = terephthalate dianion） have been synthesized and characterized by elemental analyses, IR spectrum and single-crystal X-ray diffraction. Crystal data for complex I： monoclinic, space group C2/c, a = 20.648（7）, b = 12.130（4）, c = 14.036（4） A, β = 106.351（5）°, C32H42N6O9Zn, Mr = 720.09, V = 3373.3（2） A3, Z= 4, Dc = 1.418 g/cm^3μt（MoKα） = 0.790 mm^-1, F（000） = 1512, the final R = 0.0407 and wR = 0.0894 for 3480 independent reflections with Rint = 0.0432. Crystal data for complex 2： monoclinic, space group C2/c, a = 21.332（6）, b = 12.063（3）, c = 14.246（4） A, β = 106.704（4）°, C32H40.50N6O8.25Cd, Mr = 753.60, V= 3511.2（2） A^3, Z = 4, Dc = 1.426 g/cm^3,μ（MoKα） = 0.679 mm^--1, F（000） = 1554, the final R = 0.0419 and wR = 0.0961 for 3627 independent reflections with Rint = 0.0440. The framework structures of complexes 1 and 2 are 3-D networks via the hydrogen bonds among 1-D chains. The notable characteristics of the two complexes are that the coordination polyhedron of Zn（Ⅱ） adopts a rare distorted five-coordinate square pyramidal geometry in 1, and the Cd（Ⅱ） complex exhibits an unusual distorted seven-coordinate pentagonal bipyramid in 2.
文摘This paper describes the multiband behaviour as well as the response for dielectric loading of a pentagonal fractal patch antenna designed at frequency f = 2.45 GHz. The proposed antenna shape has been obtained by introducing slots in a pentagonal patch antenna up to second iteration. Detailed design steps and results of the designs are studied and investigated in this paper. Simulated and measured results reveal that the antenna will be operated at three different frequency bands—2.17 GHz, 3.56 GHz, and 7.93 GHz with acceptable performances (i.e. VSWR < 2). The measured results for the antennas are in good agreement with simulated results. The proposed antenna maintains good radiation pattern with gain. However dielectric loading increases its radiation efficiency at the cost of significant decrease in gain and directivity.
文摘This paper introduced a way of fractal to solve the problem of taking count of the integer partitions, furthermore, using the method in this paper some recurrence equations concerning the integer partitions can be deduced, including the pentagonal number theorem.
文摘Microscope observations of normal human ke- ratinocytes (NHK) propagated in a serum-free medium reveal a high frequency (>70%) of pentagonally-shaped colonies over a wide range of colony sizes that persist over many sequential cell generations. NHK colonies derived from sin- gle cell isolates also display pentagonal symme- try as confirmed by a photographic technique known as “Markham Rotation”. The generality of pentagonal cellular morphology was extended to observations in situ of pentagonally-shaped basal layer epidermal cells of normal human epidermis, monolayer cultures of normal and immortalized keratinocytes, several different ch- ick embryo cells, and in previously published photographs. Statistical methods were applied that differentiate planar close-packing of polygonal configurations observed in living cellular system from several examples of non-living cellular aggregates that were produced spontaneously in nature or in the laboratory under defined physico-chemical conditions.
文摘In this study, the effective resistance between any two lattice sites in a two-dimensional pentagonal lattice structure of identical resistors is determined by means of the lattice Green’s function method.Some numerical results of the resistance for small separations between lattice sites are presented.
基金Project supported by the National Natural Science Foundation of China(No.50876017)
文摘The velocity field in a single Plateau border（PB） of the aluminum foam in the drainage process is studied using a mathematical model for the flow inside a microchannel.We show that the liquid/gas interface mobility characterized by the Newtonian surface viscosity has a substantial effect on the velocity inside the single PB.With the same liquid/gas interfacial mobility and the same radius of the curvature,the maximum velocity inside an exterior PB is about 6～8 times as large as that inside an interior PB.We also find a critical value of the interfacial mobility in the interior PB.For the values greater and less than this critical value,the effects of the film thickness on the velocity in the PB show opposite tendencies.Based on the multiscale methodology,with the coupling between the microscale and the macroscale and the results obtained from the microscopical model,a simplified macroscopical drainage model is presented for the aluminum foams.The comparisons among the computational results obtained from the present model,the experimental data quoted in the literature,and the results of the classical drainage equation show a reasonable agreement.The computational results reveal that the liquid holdup of the foams is strongly dependent on the value of the mobility and the bubble radius.
基金Natural Science Foundation of China (No.19871096)
文摘Based on some necessary conditions for double pyramidal central configurations with a concave pentagonal base, for any given ratio of masses, the existence and uniqueness of a class of double pyramidal central configurations with a concave pentagonal base in 7-body problems are proved and the range of the ratio between radius and half-height is obtained, within which the 7 bodies involved form a central configuration or form uniquely a central configuration.
基金A.W.greatly appreciates the National Natural Science Foundation of China(No.11904131)the Natural Science Foundation of Shandong Province(No.ZR2019BA006)+2 种基金M.Z.thanks the supports from the National Natural Science Foundation of China(No.11774201)the Taishan scholarship of Shandong Province.N.R.appreciates the National Natural Science Foundation of China(No.51972148)L.D.thanks the support from the National Natural Science Foundation of China(No.51802118).
文摘Magnetism has revolutionized important technologies,and continues to bring forth new phenomena in emergent materials and reduced dimensions.Here,using first-principles calculations,we demonstrate that the already-synthesized two-dimensional(2D)Ni-tetracyanoquinodimethane(Ni_(2)(TCNQ)_(2))lattice is a stable ferromagnetism material with multiple spin-polarized Dirac cones.The conical bands in proximity of the Fermi level can be tuned by external tensile strain and show the fourfold degenerate electronic states at the critical tensile strain of~2.35%,whose energy dispersion is consistent with 2D Cairo pentagonal lattice.In addition,spin-orbital coupling can open a band gap at the Dirac point of A,leading to topologically nontrivial electronic states characterized by the non-zero Chern number and the edge states of nanoribbon.Our results offer versatile platforms for the realization of massless spintronics with full-spin polarization in 2D Cairo pentagonal Ni_(2)(TCNQ)_(2) Lattice.
基金supported by the National Natural Science Foundation of China(Grant Nos.12134019 and 21773124)the Fundamental Research Funds for the Central Universities Nankai University(Nos.63221346 and 63213042)+1 种基金the Supercomputing Center of Nankai University(NKSC)the Prop plan from Hongzhiwei Technology。
文摘An sp^(2)-sp^(3) hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations.The structure of HSH-carbon can be regarded as a template polymerization of[1.1.1]propellane molecules in a hexagonal lattice,as well as,an AA stacking of recently reported HSH-C10 consisting of carbon trigonal bipyramids.Based on calculations,the stability of this structure is demonstrated in terms of the cohesive energy,phonon dispersion,Born–Huang stability criteria,and ab initio molecular dynamics.HSHcarbon is predicted to be a semiconductor with an indirect energy gap of 3.56 eV at the PBE level or 4.80 eV at the HSE06 level.It is larger than the gap of Si and close to the gap of c-diamond,which indicates HSH-carbon is potentially an ultrawide bandgap semiconductor.The effective masses of carriers in the VB and CB edge are comparable with wide bandgap semiconductors such as GaN and ZnO.The elastic behavior of HSH-carbon such as bulk modulus,Young’s modulus and shear modulus is comparable with that of T-carbon and much smaller than that of c-diamond,which suggests that HSH-carbon would be much easier to be processed than c-diamond in practice.
基金supported by the National Key Research and Development Program of China(Nos.2020YFA0308800,2016YFA0202300,and 2016YFA0300902)the National Natural Science Foundation of China(Nos.91850120 and 11974045)the Strategic Priority Research Program(B)of CAS(No.XDB30000000)。
文摘Two-dimensional(2D)magnetic crystals have been extensively explored thanks to their potential applications in spintronics,valleytronics,and topological superconductivity.Here we report a novel monolayer magnet,namely puckered pentagonal VTe_(2)(PP-VTe_(2)),intriguing atomic and electronic structures of which were firmly validated from first-principles calculations.The PP-VTe_(2) exhibits strong intrinsic ferromagnetism and semiconducting property distinct from the half-metallic bulk pyrite VTe_(2)(BP-VTe_(2))phase.An unusual magnetic anisotropy with large magnetic exchange energies is found.More interestingly,the multiferroic coupling between its 2D ferroelasticity and in-plane magnetization is further identified in PP-VTe_(2),lending it unprecedented controllability with external strains and electric fields.Serving as an emergent 2D ferromagnetic semiconductor with a novel crystal structure,monolayer PP-VTe_(2) provides an ideal platform for exploring exotic crystalline and spin configurations in low-dimensional systems.
