Search for the ground-state structure of C sub 84

Journal Article · Fri May 01 04:00:00 EDT 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.462532· OSTI ID:7105546

Zhang, B L; Wang, C Z; Ho, K M ^[1]

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

Using a well-tested tight-binding potential, we have studied all twenty-four isolated-pentagon isomers of the C{sub 84} fullerene. Unlike C{sub 76}, the helical {ital D}{sub 2} isomer of C{sub 84} is energetically very unfavorable. Two isomers which have {ital D}{sub 2} and {ital D}{sub 2{ital d}} symmetries are found to be much more stable than the rest. The energies of these two isomers are so close that they may coexist in synthesis.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 7105546
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:9; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664500* -- Special Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
CARBON
DEUTERIUM
ELEMENTS
ENERGY LEVELS
FULLERENES
GROUND STATES
HELICITY
HYDROGEN ISOTOPES
ISOMERS
ISOTOPES
LIGHT NUCLEI
NONMETALS
NUCLEI
ODD-ODD NUCLEI
PARTICLE PROPERTIES
POTENTIALS
STABLE ISOTOPES