Geometric and electronic structures of B12C6N6 fullerene |
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| Affiliation: | 1. Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, R. Campo Alegre 687, 4169-007 Porto, Portugal;2. Centro de Geologia da Universidade do Porto, Faculdade de Ciências, Universidade do Porto, R. Campo Alegre, P-4169-007 Porto, Portugal;1. Department of Chemistry & Chemical Biology, University of New Mexico, MSC03 2060, 1 UNM, Albuquerque, NM 87131, United States;2. Center for High Technology Materials, University of New Mexico, MSC04 2710, 1 UNM, Albuquerque, NM 87106, United States;3. TEM Laboratory, University of New Mexico, Albuquerque, NM 87131, United States |
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| Abstract: | An electron deficient fullerene B12C6N6 is studied by using ab initio calculations. The structure is generated by replacing N with C in the B12N12 cage to ensure only B–C and B–N bonds are formed. All the possible isomers are optimized and the low energy structures are determined. C and N atoms in the low energy isomers are inclined to segregate and form B2C2 and B2N2 squares. Natural bond analysis shows that the atomic orbitals of B, C and N in this cage hybrid approximately in sp2.3 and then form B–C and B–N bonds. The 2p orbitals perpendicular to the cage surface are partially occupied and the molecular orbitals formed by these orbitals are highly delocalized. The natural charge on N is about −1.17 in both B12N12 and B12C6N6, and the charge on C is −0.72 to −0.60. The molecular orbital compositions show that the B–N bonds are the same in B12N12 and B12C6N6, and the B–C bonds possess stronger covalent character. The HOMO of B12C6N6 is formed by 2p of B and C, and the LUMO is formed by 2p of C. The energy gap of C24, B12N12 and B12C6N6 is 2.52, 6.84 and 3.22 eV, respectively. |
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| Keywords: | Boron carbonitride Low energy isomers NBO charge Chemical bonds Energy gap |
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