Polarizabilities of fullerenes C[sub 20] through C[sub 240] from atom monopole-dipole interaction theory

Journal Article · Thu Jun 30 04:00:00 EDT 1994 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100077a011· OSTI ID:7164863

Shanker, B; Applequist, J ^[1]

---

1. Iowa State Univ., Ames, IA (United States)

The linear uniform field electric dipole polarizability tensors of 46 fullerenes in the range C[sub 20] through C[sub 240] are calculated by the Olson-Sundberg atom monopole-dipole interaction (AMDI) theory, using the monopole and dipole polarizabilities of the carbon atom found previously to fit polarizability tensors of aromatic hydrocarbons. The structures are taken to be those predicted by Zhang and co-workers by molecular dynamics energy optimization. The isotropic mean polarizabilities calculated for C[sub 60] and C[sub 70] are comparable to experimental data from solid film studies and to quantum mechanical calculations. Polarizability tensors are also calculated for conducting ellipsoidal shells which have the same moment of inertia tensor as the corresponding fullerenes. These are substantially smaller than the AMDI polarizabilities for the smaller fullerenes, but the two calculations tend to converge for the larger molecules. 26 refs., 1 fig., 2 tabs.

• OSTI ID: 7164863
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 98:26; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606 -- Other Materials-- Physical Properties-- (1992-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CARBON
COMPILED DATA
DATA
ELECTRICAL PROPERTIES
ELEMENTS
FULLERENES
INFORMATION
ISOMERS
MATHEMATICAL MODELS
MECHANICS
NONMETALS
NUMERICAL DATA
PHYSICAL PROPERTIES
POLARIZABILITY
QUANTUM MECHANICS
TENSORS