吸附原子及二聚物在Ag(111)和Cu(111)表面上的扩散和解离研究  

AD-ATOM AND DIMER DIFFUSION AND DISSOCIATION ON Ag(111) AND Cu(111) SURFACE

作　　者：唐彦丽 李融武[1] 

机构地区：[1]北京师范大学物理学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2012年第6期605-608,共4页Journal of Beijing Normal University(Natural Science)

摘　　要：采用分子动力学静态计算的方法分别对Ag、Cu和Ag2、Cu2在Ag(111)和Cu(111)表面上的扩散势垒分别进行了计算,探讨同质和异质以及异质中互换衬底和吸附原子的情况下吸附原子或二聚物在表面上的扩散和解离势垒的特点,并与吸附原子或二聚物与衬底的结合能、匹配关系等进行比较,探讨吸附原子和二聚物的扩散势垒与结合能、失配度等的关系.原子间相互作用采用半经验的EAM势.结果表明:对于同一衬底表面来说,不同的吸附原子或二聚物在表面上的扩散势垒似乎和它们与表面的结合能有关;在不同的衬底表面上,单个吸附原子或二聚物的扩散势垒和它们与衬底的匹配关系关联密切.Molecular dynamics simulation was used to analyze diffusion and dissociation barriers of Ag. Cu and Ag2.Cu2 on Ag and Cu（111） surface. The diffusion and dissociation process and characteristics of those adatoms and dimers were explored and compared with binding energy, matching adatom or dimer with substrate. Semi-empirical EAM potential was used in simulation. Data showed that, on the same substrate surface, diffusion barriers of adatoms or dimers were related with their binding energy with substrate; while on different substrate surface, the diffusion barrier of adatoms or dimers were closely related with match with substrate.

关 键 词：吸附原子 二聚物 分子动力学 静态计算 扩散势垒 

分 类 号：O562.1[理学—原子与分子物理]