A density functional study of small NixSn clusters with x = 1-4

Authors
Finetti, M Ottavianelli, EE Diez, RP Jubert, AH
Citation
M. Finetti et al., A density functional study of small NixSn clusters with x = 1-4, COMP MAT SC, 20(1), 2001, pp. 57-65
Citations number
29
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
20
Issue
1
Year of publication
2001
Pages
57 - 65
Database
ISI
SICI code
0927-0256(200101)20:1<57:ADFSOS>2.0.ZU;2-H
Abstract
Results of a systematic study of the geometry, electronic structure, magnet ic, and vibrational properties of small Ni,Sn clusters, with x = 1-4, withi n the framework of the density functional theory are presented in this work . Population analyses are used to investigate the effect of tin on the nick el atoms towards an understanding of the changes in the catalytic behavior observed in the bimetallic system when it is compared with pure nickel. (C) 2001 Elsevier Science B.V. All rights reserved.