Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.
Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.
复制标题
准晶表面碳氢化合物薄膜的结构和拓扑转变。
DOI：
10.1103/physrevlett.102.055501
复制
发表时间：
2008
影响因子：
8.6
通讯作者：
S. Curtarolo
中科院分区：
文献类型：
--
作者：
W. Setyawan;R. D. Diehl;S. Curtarolo
润滑剂可以通过改变界面的可结晶性来影响准晶涂层表面。我们报告的第一个计算机模拟研究的结果物理吸附的碳氢化合物上的准晶表面：甲烷，丙烷，苯上十次的铝镍钴。巨正则蒙特卡罗方法，使用新的嵌入原子方法产生的从头计算的潜力，和标准的碳氢化合物的相互作用。所得的吸附等温线和计算的结构显示膜的演变从亚单层到凝聚。我们发现存在和不存在的五倍到六倍的拓扑转变，苯和甲烷，分别与以前制定的唯象规则的基础上吸附物-基板尺寸不匹配。
Lubricants can affect quasicrystalline coating surfaces by modifying the commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane, propane, and benzene on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using novel embedded-atom method potentials generated from ab initio calculations, and standard hydrocarbon interactions. The resulting adsorption isotherms and calculated structures show the films' evolution from submonolayer to condensation. We discover the presence and absence of the fivefold to sixfold topological transition, for benzene and methane, respectively, in agreement with a previously formulated phenomenological rule based on adsorbate-substrate size mismatch.