Structural and electronic properties of C sub 84 : A first-principles study

Journal Article · Mon Jul 06 04:00:00 EDT 1992 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.69.69· OSTI ID:7105534

Wang, X ^[1]; Wang, C Z; Zhang, B L; Ho, K M ^[2]

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1. Theoretical Physics Institute, University of Minnesota, 116 Church Street S.E., Minneapolis, Minnesota 55455 (United States)
2. Ames Laboratory U.S. Department of Energy, Department of Physics Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

We present the results of a first-principles calculation for the geometrical and electronic structure of four C{sub 84} fullerene isomers. The method we use is based on the all-electron local-density functional approach for molecules with complete geometry optimization. Our study confirms that two isomers with {ital D}{sub 2} and {ital D}{sub 2{ital d}} symmetries are the most energetically favorable. Results from the present calculation are compared with recent experimental observations.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 7105534
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 69:1; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

664500* -- Special Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
BINDING ENERGY
CALCULATION METHODS
CARBON
DATA
DISTRIBUTION FUNCTIONS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
FULLERENES
FUNCTIONS
GEOMETRY
INFORMATION
ISOMERS
MATHEMATICS
NONMETALS
NUMERICAL DATA
OPTIMIZATION
THEORETICAL DATA