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Author Curioni, A. ♦ Giannozzi, P. ♦ Hutter, J. ♦ Andreoni, W.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ CHEMISTRY ♦ PHYSICS ♦ MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS ♦ HYDROCARBONS ♦ BOND ANGLE ♦ BOND LENGTHS ♦ ELECTRON DENSITY ♦ NUMERICAL DATA ♦ FULLERENES ♦ MOLECULAR STRUCTURE ♦ ISOMERS ♦ ELECTRONIC STRUCTURE ♦ GEOMETRY ♦ MOLECULES ♦ MOLECULAR MODELS ♦ COMPUTER CALCULATIONS
Abstract The two low-energy isomers of C{sub 61}H{sub 2} are the parent molecules of fulleroids and methanofullerenes. We present a thorough study of their structural and electronic properties within the density functional theory, in the local-density approximation and also including gradient corrections to the exchange and correlation functionals. Calculations are performed both on the isolated molecules and on the solid phases. Changes with respect to C{sub 60} as well as differences between the two C{sub 61}H{sub 2} isomers are described with regard to geometrical characteristics, bond patterns, valence charge distribution, and electronic energy bands. Our results can be considered a paradigm for the study of fulleroids and methanofullerenes. 37 refs., 7 figs., 6 tabs.
ISSN 00223654
Educational Use Research
Learning Resource Type Article
Publisher Date 1995-03-23
Publisher Place United States
Journal Journal of Physical Chemistry
Volume Number 99
Issue Number 12


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