FIRST-PRINCIPLES MOLECULAR-DYNAMICS CALCULATION OF SELENIUM CLUSTERS

Authors
UEHARA K ISHITOBI M ODA T HIWATARI Y
Citation
K. Uehara et al., FIRST-PRINCIPLES MOLECULAR-DYNAMICS CALCULATION OF SELENIUM CLUSTERS, Molecular simulation, 18(6), 1996, pp. 385-394
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular simulation → ACNP
ISSN journal
08927022
Volume
18
Issue
6
Year of publication
1996
Pages
385 - 394
Database
ISI
SICI code
0892-7022(1996)18:6<385:FMCOSC>2.0.ZU;2-Y
Abstract
The equilibrium structures of small selenium clusters are obtained via first-principle molecular dynamics calculations based on the lineariz ed-augmented-plane-wave (LAPW) method. Resulting equilibrium structure s show a good agreement with experimental data and other first-princip le calculations.