Computational study of transition dynamics in 55-atom clusters

摘要: Molecular dynamics computer simulation has ben employed to study structure and isomerization of intact 55‐atom clusters. The interactions used were selected represent the heavier noble gases Ar, Kr, Xe. As an aid for interpretation results, molecular computation was coupled steepest‐descent mapping locate relevant cluster inherent structures (potential energy minima). A relatively sharp melting transition been reproducibly observed. In its low‐temperature ‘‘solid state’’ predominately inhabits basins Mackay icosahedral structure, with occasional excursions into out particle–hole states (an atom promoted from filled second empty third shell). Most liquid droplet state are amorphous, higher in than those solid, have no obvious ancestry, display surface capillary excitations. Freezing can produce defective solid which then be annealed t...