AB-INITIO MOLECULAR-DYNAMICS STUDY ON THE THERMAL-STABILITY OF NA-8 MICROCLUSTER

Authors
TSE JS KLUG DD
Citation
Js. Tse et Dd. Klug, AB-INITIO MOLECULAR-DYNAMICS STUDY ON THE THERMAL-STABILITY OF NA-8 MICROCLUSTER, The Journal of chemical physics, 101(1), 1994, pp. 473-475
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
101
Issue
1
Year of publication
1994
Pages
473 - 475
Database
ISI
SICI code
0021-9606(1994)101:1<473:AMSOTT>2.0.ZU;2-J
Abstract
The thermal stability of a Na-8 microcluster has been modeled with the first principles quantum molecular dynamics technique. Three distinct transitions were observed and characterized with the calculation of t heir phonon spectra. The results show that Na-8 cluster can exist in r igid, disordered and liquidlike phases. These observations substantiat e a previous classical molecular dynamics calculation using an empiric al potential.