Evolution of topological order in Xe films on a quasicrystal surface.
Evolution of topological order in Xe films on a quasicrystal surface.
复制标题
准晶表面 Xe 薄膜拓扑序的演化。
DOI：
10.1103/physrevlett.95.136104
复制
发表时间：
2005
影响因子：
8.6
通讯作者：
M. W. Cole
中科院分区：
文献类型：
--
作者：
S. Curtarolo;W. Setyawan;N. Ferralis;R. D. Diehl;M. W. Cole
报道了十方相Al-Ni-Co上Xe准晶表面物理吸附气体的首次计算机模拟研究结果。采用宏正则蒙特卡罗方法，采用半经验气体-表面相互作用，基于常规的组合规则和通常的Lennard-Jones Xe-Xe相互作用。计算得到的吸附等温线和结构与LEED实验数据基本一致。块体薄膜的演化始于第二层，而低覆盖率行为是外延行为。这种从外延五重有序化到块状六重有序化的转变与温度有关，在较高的温度下发生得更早(覆盖率较低)。
We report results of the first computer simulation studies of a physically adsorbed gas on a quasicrystalline surface Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using a semiempirical gas-surface interaction, based on conventional combining rules, and the usual Lennard-Jones Xe-Xe interaction. The resulting adsorption isotherms and calculated structures are consistent with the results of LEED experimental data. The evolution of the bulk film begins in the second layer, while the low coverage behavior is epitaxial. This transition from epitaxial fivefold to bulklike sixfold ordering is temperature dependent, occurring earlier (at lower coverage) for the higher temperatures.