Symmetry in order-disorder changes of molecular clusters

Article

关键词: PHASE-TRANSITIONS;    NONCRYSTALLINE STRUCTURE;    ORIENTATIONAL ORDER;    ARGON CLUSTERS;    DYNAMICS;    CRYSTALS;    SURFACE;   

DOI  :  10.1103/PhysRevB.65.085411

来源: SCIE

【 摘 要 】

Clusters of octahedral AF(6) molecules transform when cooled from a body-centered-cubic, orientationally disordered phase to a monoclinic, orientationally ordered phase in a two-step process. Recently, the higher-temperature transition has been shown to be a finite-system counterpart of a first-order transition. Here, with the help of symmetry-adapted rotator functions, we show that the lower-temperature transition is continuous. With our analytical model, we predict a temperature of 27 K for this transition, for a 59-molecule cluster of TeF6, consistent with the similar to30-K result from canonical Monte Carlo calculations.

【 授权许可】

Free