Abstract
Car-Parrinello molecular dynamics simulated annealings were carried out for clusters and We investigate the temperature regions in which these clusters transform from a “liquidlike” phase to a “solidlike” phase, and then from the “solidlike” phase to the ground-state structures. Additional simulated annealing was also performed for the cluster which is selected as a prototype of small carbon clusters. In addition to the discovery of structures for Sn and Ge clusters, our simulation results also provide insights into the dynamics of cluster formation.
- Received 12 July 1999
DOI:https://doi.org/10.1103/PhysRevB.61.2329
©2000 American Physical Society