Is a 1.90 Å C-C bond length in polymeric fullerides possible?

被引：17

作者：

Choi, CH ^{[1
]}

Kertesz, M ^{[1
]}

机构：

[1] Georgetown Univ, Dept Chem, Washington, DC 20057 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 282卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(97)01335-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The very long C-C intrafullerene bond distance of r(long) = 1.90(15) Angstrom in RbC60 polymeric fulleride observed by Stephens et al. is unprecedented. Large scale full geometry optimizations using non-local density functional theory on C-120, C-120(2-), C-120(6-), as well as on the model dinaphthalene dimer were performed in exploring the potential energy surface along the long C-C bond in question. For neutral C-120, r(long) should be close to 1.61 Angstrom, a value that is in agreement with the experimental value for the C-12O buckyball dimer and is close to the lower limit of the Stephens C-C value. (C) 1998 Elsevier Science B.V.

引用

页码：318 / 324

页数：7

共 27 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].