The molecule with Th symmetry is rare. A novel C60-1ike molecule C48O12 with rare Th symmetry has been studied at the B3LYP/6-31G（d） level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic p...The molecule with Th symmetry is rare. A novel C60-1ike molecule C48O12 with rare Th symmetry has been studied at the B3LYP/6-31G（d） level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. There are 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heat of formation has been calculated by using isodesmic reactions, 765.7 kJ mol-1. According to the heat of formation and the HOMO-LUMO gap, C48O12 with rare Th symmetry is more stable than C6o.展开更多
The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, ele...The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. They all have 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heats of formation have been calculated using isodesmic reactions, and the values of C48N12 and C48B12 are 3812.0 and 3423.8 kJ mo1-1, respectively. According to the estimated band gaps for their fcc solid, they are all semiconducting materials, like C60, especially C48B12-based fcc solid.展开更多
Structural stability and Si-substitution pattern in fullerene cage of C_(60−n)Sin are thoroughly investigated by integrating density functional calculations with a colorbond graph(CBG)model.We find that the parameteri...Structural stability and Si-substitution pattern in fullerene cage of C_(60−n)Sin are thoroughly investigated by integrating density functional calculations with a colorbond graph(CBG)model.We find that the parameterized CBG model with genetic algorithms can efficiently scan the large configuration space of alloy and therefore identify the low-energy region within the first-principles accuracy.Low-energy(stable)structures of C_(60−n)Sin in carbon-rich region(1≤n≤30)were identified and the silicon atoms are found to tend to aggregate in the fullerene cage.The mixing energy of these low-energy structures is ~35 meV/atom and insensitive to the Si concentration.We expect that these alloy fullerene cages can be synthesized experimentally at elevated temperatures.展开更多
Density functional theory calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C58Sn-C2. Since the heterofullerene mo...Density functional theory calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C58Sn-C2. Since the heterofullerene molecule CssSn has a nearly planar tetra-coordinated Sn atom on the skeleton of cage, it is a heterofullerene molecule with odd number of atoms and a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/CEP-31G level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface, and its heat of formation was estimated in this study. Owing to the C2 symmetry of [5,6]-heterofullerene-C58Sn-C2, it is a chiral molecule.展开更多
Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/...Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/6 bond near the longest axis of C78（C2v）. Electronic spectra of C76BN were investigated with INDO/SCI method. UV absorptions of C76BN are red-shifted compared with those of Crs（C2v）. The structures and IR spectra for the four stable isomers of C76BN were calculated by AM1 method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies.展开更多
基金supported by the Natural Science Foundation of Shandong Province(No.ZR2011BM022)
文摘The molecule with Th symmetry is rare. A novel C60-1ike molecule C48O12 with rare Th symmetry has been studied at the B3LYP/6-31G（d） level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. There are 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heat of formation has been calculated by using isodesmic reactions, 765.7 kJ mol-1. According to the heat of formation and the HOMO-LUMO gap, C48O12 with rare Th symmetry is more stable than C6o.
基金supported by the Natural Science Foundation of Shandong Province (No. ZR2011BM022)
文摘The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. They all have 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heats of formation have been calculated using isodesmic reactions, and the values of C48N12 and C48B12 are 3812.0 and 3423.8 kJ mo1-1, respectively. According to the estimated band gaps for their fcc solid, they are all semiconducting materials, like C60, especially C48B12-based fcc solid.
基金supported from Academia Sinica and Nanyang Technological University.
文摘Structural stability and Si-substitution pattern in fullerene cage of C_(60−n)Sin are thoroughly investigated by integrating density functional calculations with a colorbond graph(CBG)model.We find that the parameterized CBG model with genetic algorithms can efficiently scan the large configuration space of alloy and therefore identify the low-energy region within the first-principles accuracy.Low-energy(stable)structures of C_(60−n)Sin in carbon-rich region(1≤n≤30)were identified and the silicon atoms are found to tend to aggregate in the fullerene cage.The mixing energy of these low-energy structures is ~35 meV/atom and insensitive to the Si concentration.We expect that these alloy fullerene cages can be synthesized experimentally at elevated temperatures.
基金supported by the Natural Science Foundation Committee of China (No. 60671010)
文摘Density functional theory calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C58Sn-C2. Since the heterofullerene molecule CssSn has a nearly planar tetra-coordinated Sn atom on the skeleton of cage, it is a heterofullerene molecule with odd number of atoms and a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/CEP-31G level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface, and its heat of formation was estimated in this study. Owing to the C2 symmetry of [5,6]-heterofullerene-C58Sn-C2, it is a chiral molecule.
文摘Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/6 bond near the longest axis of C78（C2v）. Electronic spectra of C76BN were investigated with INDO/SCI method. UV absorptions of C76BN are red-shifted compared with those of Crs（C2v）. The structures and IR spectra for the four stable isomers of C76BN were calculated by AM1 method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies.
