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, cilt.176, ss.203-205, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 176 Konu: 1
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0022-4596(03)00392-x
  • Dergi Adı: JOURNAL OF SOLID STATE CHEMISTRY
  • Sayfa Sayıları: ss.203-205

Özet

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.