Molecular Dynamics Study of Neutral and Multiply Charged Sodium Clusters
Abstract
A many-body potential based on the second moment approximation of tight-binding total-energy method is constructed and fitted to local density function calculations. This new potential is subsequently used to study the energetics and dynamics of neutral and charged sodium clusters. Clusters containing up to 309 atoms charged up to Z = 7 were considered and their critical size for fission was evaluated. The molecular dynamics results are compared with the modified liquid drop model of cluster fission. In addition, various sodium bulk quantities such as elastic constants, bulk modulus,melting and boiling temperatures are calculated and compared with experimental values.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1996
- Bibcode:
- 1996APS..MAR.E2701L