Investigation of energy and structural changes of Li-n (n=3, 4) microclusters based on temperature

Kara I., Kolsuz N., Cakmak S.

JOURNAL OF SOLID STATE CHEMISTRY, vol.176, no.1, pp.203-205, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 176 Issue: 1
  • Publication Date: 2003
  • Doi Number: 10.1016/s0022-4596(03)00392-x
  • Journal Name: JOURNAL OF SOLID STATE CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.203-205
  • Süleyman Demirel University Affiliated: No

Abstract

The energy and structural changes of lithium microclusters based on temperature has been investigated by using Molecular-Dynamic simulation Method. Two and three-body interacted semi-empiric potential energy formula that characterized the interaction has been used. It has been calculated that the dissociation of atoms from cluster has started after 1300 K for Li-3 and 1350 K for Li-4, respectively. Dissociations at the fixed temperatures are very close to the expected values of the lithium metal. Additionally, it has been observed that Li-4 microclusters above 1000 K and Li-3 clusters above 700 K temperatures have steady structures in two different energy values. (C) 2003 Elsevier Inc. All rights reserved.