FIRST-PRINCIPLES MONTE-CARLO SIMULATED ANNEALING STUDY OF THE STRUCTURES AND PROPERTIES OF HYDROGENATED LITHIUM CLUSTERS

Authors
KESHARI V ISHIKAWA Y
Citation
V. Keshari et Y. Ishikawa, FIRST-PRINCIPLES MONTE-CARLO SIMULATED ANNEALING STUDY OF THE STRUCTURES AND PROPERTIES OF HYDROGENATED LITHIUM CLUSTERS, International journal of quantum chemistry, 1994, pp. 541-551
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Year of publication
1994
Supplement
28
Pages
541 - 551
Database
ISI
SICI code
0020-7608(1994):<541:FMSASO>2.0.ZU;2-6
Abstract
The minimum-energy structures and bonding properties of the hydrogenat ed lithium clusters, Li4H2 and Li7H, have been investigated by means o f an ab initio Monte Carlo simulated annealing method. The minimum-ene rgy structures of Li4H2 and Li7H are found to resemble those of the tr iangular planar (D-3h) isomer of Li-6 and T-d isomer of Li-8 clusters, respectively. (C) 1994 John Wiley and Sons, Inc.