Structures and dynamical properties ofCn,Sin,Gen,andSnnclusters withnup to 13

Abstract

Car-Parrinello molecular dynamics simulated annealings were carried out for clusters ${\mathrm{Si}}_{n},$ ${\mathrm{Ge}}_{n},$ and ${\mathrm{Sn}}_{n}$ $(nl~13).$ 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 ${\mathrm{C}}_{13}$ 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.