Molecular dynamics studies of melting and solid-state transitions of tellurium hexafluoride clusters

Abstract

Clusters of TeF 4 composed of 100, 128, 150, 250, and 350 molecules were examined by molecular dynamics simulations to analyze structural, energetic, and kinetic aspects of phase changes. Crystalline phases studied included body-centered cubic and four different, particularly compact structures. As had been observed experimentally for large clusters, the bcc phase transformed at an extremely rapid rate, upon fast cooling, to a monoclinic phase unknown in the bulk, for reasons that are now well understood. Melting and solid-state transitions were reproducible when clusters were heated but not when they were cooled, owing to the element of chance in the nucleation step involved