AB-INITIO HF AND DENSITY-FUNCTIONAL THEORY STUDIES OF C-60-AT-SI-60

Authors
JEMMIS ED LESZCZYNSKI J OSAWA E
Citation
Ed. Jemmis et al., AB-INITIO HF AND DENSITY-FUNCTIONAL THEORY STUDIES OF C-60-AT-SI-60, Fullerene science and technology, 6(2), 1998, pp. 271-281
Citations number
27
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical","Material Science
Journal title
Fullerene science and technology → ACNP
ISSN journal
1064122X
Volume
6
Issue
2
Year of publication
1998
Pages
271 - 281
Database
ISI
SICI code
1064-122X(1998)6:2<271:AHADTS>2.0.ZU;2-2
Abstract
Ab initio HF and DFT calculations on C-60@Si-60 confirmed our previous semiempirical results that the interaction of two fullerene layers br ings about extensive modification of the bond parameters, the C-C, Si- Si and Si-C bond distances being close to the respective single bond l engths. However, the present calculations revised the previous HOMO-LU MO picuture and the stability relations among C-60@Si-60, C-60 and Si- 60 species.