Structure and dynamics of C sub 60 and C sub 70 from tight-binding molecular dynamics

Journal Article · Thu Oct 15 04:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.9761· OSTI ID:6971808

Wang, C Z; Chan, C T; Ho, K M ^[1]

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1. Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States) Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

Structural and vibrational properties of C{sub 60} and C{sub 70} fullerenes are studied by molecular dynamics using a recently developed tight-binding potential model. It is shown that this tight-binding molecular-dynamics scheme has accuracy comparable to {ital ab} {ital initio} techniques and is very efficient for studying the finite temperature properties of fullerenes.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6971808
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:15; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR DISTRIBUTION
CARBON
DATA
DISTRIBUTION
DISTRIBUTION FUNCTIONS
DYNAMICS
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL DENSITY
EXCITED STATES
FULLERENES
FUNCTIONS
INFORMATION
MECHANICS
MOLECULAR STRUCTURE
MOLECULES
NONMETALS
NUMERICAL DATA
PARITY
PARTICLE PROPERTIES
TEMPERATURE DEPENDENCE
THEORETICAL DATA
VIBRATIONAL STATES