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采用LMTOASA方法,对几种不同方法获得的不尽相同的Ag(111)“稳定表面”的表面电子结构进行了系列对比研究,给出了这些不同表面弛豫结构的电子结构特性.根据表面能的大小,指出了最稳定表面结构应为单层向内弛豫表面,并对该类表面结构的电子结构特性作了分析和讨论.作为对比,还分析讨论了清洁理想Ag(001)表面的电子结构特性.根据Ag(111)和Ag(001)表面能的区别,指出Ag(001)表面较Ag(111)表面稳定
Using the LMTOASA method, a series of comparative studies on the surface electronic structures of Ag (111) “stable surfaces” obtained by several different methods have been carried out, and the electronic structural properties of these different surface relaxation structures have been given. According to the size of the surface energy, it is pointed out that the most stable surface structure should be a single layer inwardly relaxed surface, and the electronic structure characteristics of the surface structure are analyzed and discussed. In contrast, the electronic structure of the Ag (001) surface was analyzed and discussed. According to the difference of Ag (111) and Ag (001) surface energies, it is pointed out that the Ag (001) surface is more stable than the Ag (111) surface