LDA ELECTRONIC-STRUCTURE CALCULATIONS ON AU-13 CLUSTER

Authors
LAMARE L MICHELCALENDINI F
Citation
L. Lamare et F. Michelcalendini, LDA ELECTRONIC-STRUCTURE CALCULATIONS ON AU-13 CLUSTER, International journal of quantum chemistry, 61(4), 1997, pp. 635-639
Citations number
25
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
61
Issue
4
Year of publication
1997
Pages
635 - 639
Database
ISI
SICI code
0020-7608(1997)61:4<635:LECOAC>2.0.ZU;2-U
Abstract
The electronic structure of the cube-octahedral Au-13 cluster was inve stigated within a self-consistent molecular-orbital Slater-type-orbita l framework. The scalar relativistic calculated density of states (DOS ) for the gold cluster under consideration show relatively similar fea tures to those obtained experimentally or theoretically earlier calcul ated by fully relativistic methods. (C) 1997 John Wiley & Sons, Inc.