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中国物理学会期刊

Ag(111)与Ag(001)表面电子结构与稳定性的研究

CSTR: 32037.14.aps.45.1884

THE ELECTRONIC STRUCTURE AND STRUCTURE STABILITY OF Ag(111) AND Ag(001) SURFACES

CSTR: 32037.14.aps.45.1884
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  • 采用LMTO-ASA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

     

    By using the Linearized Muffin-Tin Orbital Method, the surface electronic structure of several "stable Ag(111) surfaces" obtained by different methods were systematically studied and contrasted, the different surface electronic character of the different relaxation surfaces were presented and discussed. According to the surface energy, the most stable Ag(111) surface was single layer inward relaxed surface, and the local electronic densities of states of this king of structure were presented and discussed. The local electronic dendities of states of ideal clean Ag(001) surface were also studied, and the results that the Ag(001) surface were also presented. the Ag(001) surface is more stable than Ag(111).

     

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