STRUCTURAL EVOLUTIONS AND PROPERTIES OF GERMANIUM CLUSTERS DURING RAPID COOLING PROCESSES

Abstract

In this paper, structural evolutions of germanium cluster are studied by molecular dynamics simulations during quenching processes. Three-dimensional atomic configurations of germanium cluster are established. Our simulation results are in good agreement with the experimental ones. The structural properties of germanium are described in detail by means of several structural analysis methods. It is obtained that the 〈2, 3, 0, 0 〉 and 〈4, 0, 0, 0 〉 polyhedra play different roles in the course of liquid-to-amorphous transition. 〈4, 0, 0, 0〉 tend to be gathered together to form single crystal regions. However, 〈2, 3, 0, 0 〉 has five neighboring atoms that destroy the translational symmetry of the crystal structure, and enhances the transition barrier to crystals. Consequently, it is difficult for 〈4, 0, 0, 0 〉 to form crystal germanium at the cooling rate of 1.0 × 1010 °C/s.