The electronic structures and optical properties of graphyne consisting of sp-and sp 2-hybridized carbon atoms are studied using first-principles calculations.A tight-binding model of the 2p z orbitals are proposed to...The electronic structures and optical properties of graphyne consisting of sp-and sp 2-hybridized carbon atoms are studied using first-principles calculations.A tight-binding model of the 2p z orbitals are proposed to describe the electronic bands near the Fermi level.The results show that the natural band gap of graphyne originates from the inhomogeneous bindings between differently-hybridized carbon atoms.The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne.展开更多
Taking into account both the intrinsic curvature and Zeeman effects, persistent currents in a multi-walled carbon nanotorus are explored by using a supercell method, within the tight-binding formalism. It is shown tha...Taking into account both the intrinsic curvature and Zeeman effects, persistent currents in a multi-walled carbon nanotorus are explored by using a supercell method, within the tight-binding formalism. It is shown that in the absence of the Zeeman effect, the intrinsic curvature induces some dramatic changes in energy spectra and thus changes in the shape of the flux-dependent current. A paramagnetism diamagnetism transition is observed. With consideration of the Zeeman splitting energy, the period of persistent current is destroyed, and a diamagnetism-paramagnetism transition is obtained at high magnetic field. In addition, we further explore the effect of external electric field energy （Eef） on persistent current, indicating that it changes unmonotonously with Eef.展开更多
The persistent current in three-dimensional （P × N2） nanorings as a function of the unit cell number （P）, the channel number （M =N2）, surface disorder （ζ）, and temperature （T） is theoretically investig...The persistent current in three-dimensional （P × N2） nanorings as a function of the unit cell number （P）, the channel number （M =N2）, surface disorder （ζ）, and temperature （T） is theoretically investigated in terms of rotational symmetry. On the whole, the typical current increases linearly with √M but decreases exponentially with P, while wide fluctuations exist therein. In the presence of surface disorder, the persistent current decreases with ζ in the regime of weak disorder but increases in the regime of strong disorder. In addition, it is found that the persistent current in perfect rings decreases exponentially with temperature even at T 〈 T＊, while in most disorder rings, the typical current decreases slightly with temperature at T 〈 T＊.展开更多
In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the ...In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the plasmon spectrum in graphene [1]. We extend these results to the next-nearest-neighbor tight-binding model. As in the calculation of the nearest-neighbor model, our approach is based on the numerical calculation of the dielectric function and the loss function. We compare the plasmon spectrum of the two models and discuss the differences in the dispersion.展开更多
基金supported by the National Basic Research Program of China(2012CB932302)the National Natural Science Foundation of China(10974119)the Natural Science Fund for Distinguished Young Scholars of Shandong Province(JQ201001)
文摘The electronic structures and optical properties of graphyne consisting of sp-and sp 2-hybridized carbon atoms are studied using first-principles calculations.A tight-binding model of the 2p z orbitals are proposed to describe the electronic bands near the Fermi level.The results show that the natural band gap of graphyne originates from the inhomogeneous bindings between differently-hybridized carbon atoms.The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10674113)Program for New Century Excellent Talents in University of China (Grant No. NCET-06-0707)+2 种基金Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 200726)Scientific Research Fund of Hunan Provincial Education Department of China (Grant No. 06A071)partially by Hunan Provincial Innovation Foundation For Postgraduate (Grant No. S2008yjscx06)
文摘Taking into account both the intrinsic curvature and Zeeman effects, persistent currents in a multi-walled carbon nanotorus are explored by using a supercell method, within the tight-binding formalism. It is shown that in the absence of the Zeeman effect, the intrinsic curvature induces some dramatic changes in energy spectra and thus changes in the shape of the flux-dependent current. A paramagnetism diamagnetism transition is observed. With consideration of the Zeeman splitting energy, the period of persistent current is destroyed, and a diamagnetism-paramagnetism transition is obtained at high magnetic field. In addition, we further explore the effect of external electric field energy （Eef） on persistent current, indicating that it changes unmonotonously with Eef.
基金supported by the National Natural Science Foundation of China(10874052)Foundation for the Author of National Excellent Doctoral Dissertation of China(200726)~~
基金supported by the National Natural Science Foundation of China (10874052)Foundation for the Author of National Excellent Doctoral Dissertation of China (200726)+2 种基金Natural Science Foundation of Jiangsu Province,China (BK2010499)Natural Science Fund for Collegesand Universities in Jiangsu Province,China (11KJB140012)General Program of Yancheng Institute of Technology,China (XKY2011014)~~
基金supported by the National Natural Science Foundation of China(Grant No i0674113)Program for New Century Excellent Talents in University of China(Grant No NCET-06-0707)+1 种基金Foundation for the Author of National Excellent Doctoral Dissertation of China(Grant No 200726)partially by Scientific Research Fund of Hunan Provincial Education Department of China (Grant No 06A071)
文摘The persistent current in three-dimensional （P × N2） nanorings as a function of the unit cell number （P）, the channel number （M =N2）, surface disorder （ζ）, and temperature （T） is theoretically investigated in terms of rotational symmetry. On the whole, the typical current increases linearly with √M but decreases exponentially with P, while wide fluctuations exist therein. In the presence of surface disorder, the persistent current decreases with ζ in the regime of weak disorder but increases in the regime of strong disorder. In addition, it is found that the persistent current in perfect rings decreases exponentially with temperature even at T 〈 T＊, while in most disorder rings, the typical current decreases slightly with temperature at T 〈 T＊.
文摘In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the plasmon spectrum in graphene [1]. We extend these results to the next-nearest-neighbor tight-binding model. As in the calculation of the nearest-neighbor model, our approach is based on the numerical calculation of the dielectric function and the loss function. We compare the plasmon spectrum of the two models and discuss the differences in the dispersion.
