Study of the stable structures of Ga6As6 cluster using FP-LMTO MD method

Authors
Citation
W. Zhao et Pl. Cao, Study of the stable structures of Ga6As6 cluster using FP-LMTO MD method, PHYS LETT A, 288(1), 2001, pp. 53-57
Citations number
19
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
PHYSICS LETTERS A
ISSN journal
0375-9601 → ACNP
Volume
288
Issue
1
Year of publication
2001
Pages
53 - 57
Database
ISI
SICI code
0375-9601(20010910)288:1<53:SOTSSO>2.0.ZU;2-Z
Abstract
We have investigated the structures and energies of a Ga6As6 cluster using full-potential linear-muffin-tin-orbital molecular-dynamics calculations. 9 stable structures were obtained for a Ga6As6 cluster, including the struct ure, a cube with two capped Ga-As pairs considered by Yi (Chem. Phys. Lett. 325 (2000) 269), who used the Car-Parrinello method based on the pseudopot ential method and the local density functional formalism. However, the grou nd state we obtained is a distorted structure of a bicapped pentaprism, the energy of which is lower than that of Yi. Furthermore, we found the struct ure al presented semiconductor-like properties through the calculation of t he density of states. (C) 2001 Published by Elsevier Science B.V.