Static third-order polarizability calculations for C{sub 60}, C{sub 70}, and C{sub 84}

Journal Article · Thu Mar 21 04:00:00 EST 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp9530257· OSTI ID:232521

Moore, C E ^[1]; Cardelino, B H ^[2]; Wang, X Q ^[3]

---

1. National Aeronautics and Space Administration, Huntsville, AL (United States)
2. Spelman College, Atlanta, GA (United States)
3. Clark Atlanta Univ., GA (United States)

Valence electron contributions to the static molecular third-order polarizabilities ({gamma}) are calculated for C{sub 60}, C{sub 70}, and two stable structures of C{sub 84} (D{sub 2} and D{sub 2d}). The method utilized is based on the finite-field approach coupled with semiempirical polarization calculations on all-valence electrons. An increase in the third-order polarizability contributions is observed for molecular structures with a reduction in group symmetry, in agreement with recent experimental observations for these fullerenes. This increase is attributed mainly to the appearance of aromatic structures within the molecules as well as to the increase in molecular volume. 26 refs., 4 tabs.

• OSTI ID: 232521
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 12 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CALCULATION METHODS
CHEMICAL BONDS
ELECTRONS
FULLERENES
MOLECULAR MODELS
MOLECULAR STRUCTURE
POLARIZABILITY
THEORETICAL DATA
VALENCE