AB-INITIO INVESTIGATION OF ICOSAHEDRAL SI-60

Authors
CRESPO R PIQUERAS MC TOMAS F
Citation
R. Crespo et al., AB-INITIO INVESTIGATION OF ICOSAHEDRAL SI-60, Synthetic metals, 77(1-3), 1996, pp. 13-15
Citations number
22
Categorie Soggetti
Physics, Condensed Matter","Material Science","Polymer Sciences
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
77
Issue
1-3
Year of publication
1996
Pages
13 - 15
Database
ISI
SICI code
0379-6779(1996)77:1-3<13:AIOIS>2.0.ZU;2-J
Abstract
We present an ab initio all electron theoretical investigation of the geometrical and electronic structures of icosahedral Si-60, using STO- 3G, STO-3G, 3-21G and 6-31G basis sets. The effect of the addition of polarization functions and the increase of the size of the basis set, in both geometrical and electronic structures, is analysed in detail. Results are compared to other levels of theory.