Structural and electronic properties of C{sub 59}{ital X} ({ital X}=B,N): The extended Su-Schrieffer-Heeger model

Journal Article · Sun Jan 15 00:00:00 EST 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.51.1977· OSTI ID:165975

Dong, J; Jiang, J ^[1]; Wang, Z D; Xing, D Y ^[2]

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1. Department of Physics and Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008 (China)
2. Department of Physics, University of Hong Kong, Pokfulam Road (Hong Kong)

The molecules C{sub 59}{ital X} ({ital X}=B,N) are investigated by the extended Su-Schrieffer-Heeger model. The obtained results for the energy levels and molecular structures are compared with those from a self-consistent-field molecular-orbital (SCF-MO) method. We have found that by choosing suitable empirical parameters, most of the features included in the results of the SCF-MO method can be well reproduced. Other structural and electronic properties such as the excess electron density and the amplitude of the midgap states have also been studied.

• OSTI ID: 165975
• Journal Information: Physical Review, B: Condensed Matter, Vol. 51, Issue 3; Other Information: PBD: 15 Jan 1995
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
FULLERENES
ELECTRONIC STRUCTURE
ELECTRON DENSITY
CRYSTAL STRUCTURE
SUPERCONDUCTIVITY
BORON ADDITIONS
NITROGEN ADDITIONS
ENERGY GAP
POINT DEFECTS
INCLUSIONS