Spatial configurations of monoatomic gold chains

Authors
Skorodumova, NV Simak, SI
Citation
Nv. Skorodumova et Si. Simak, Spatial configurations of monoatomic gold chains, COMP MAT SC, 17(2-4), 2000, pp. 178-181
Citations number
15
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
17
Issue
2-4
Year of publication
2000
Pages
178 - 181
Database
ISI
SICI code
0927-0256(200006)17:2-4<178:SCOMGC>2.0.ZU;2-J
Abstract
The equilibrium configurations for an infinite gold chain depending upon st retching and compressing are investigated. We show that there are two struc tural rearrangements the chain may undergo. The stretched chain shows a str ong tendency to dimerization accompanied by a large energy gain whereas the compressed chain prefers a planar zigzag configuration. Electronic structu re and its influence on the stability of the chain are discussed. (C) 2000 Elsevier Science B.V. All rights reserved.