C{sub 61}H{sub 2} in molecular and solid phases. Density-functional approach to structural and electronic properties

Journal Article · Thu Mar 23 00:00:00 EST 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100012a022· OSTI ID:35459

Curioni, A; Giannozzi, P ^[1]; Hutter, J; Andreoni, W ^[1]

---

1. IBM Research Division, Rueschlikon (Switzerland)

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.

• Sponsoring Organization: USDOE
• OSTI ID: 35459
• Journal Information: Journal of Physical Chemistry, Vol. 99, Issue 12; Other Information: PBD: 23 Mar 1995
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
66 PHYSICS
99 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