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论文类型：期刊论文

发表时间：2012-11-15

发表刊物：SCIENTIFIC REPORTS

收录刊物：SCIE、PubMed、Scopus

卷号：2

页面范围：861

ISSN号：2045-2322

摘要：Using ab initio methods, we have investigated the structures and stabilities of Si-N clusters (N <= 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposition of the 3D freestanding Si clusters on Ag surface. The p-d hybridization between Ag and Si is revealed as well as sp(2) characteristics in Si-N@Ag(111). Three types of silicene superstructures on Ag(111) surface have been considered and the simulated STM images are compared with experimental observations. Molecular dynamic simulations show high thermal stability of silicene on Ag(111) surfaces, contrast to that on Rh(111). The present theoretical results constitute a comprehensive picture about the interaction mechanism of silicene on Ag(111) surface and explain the superiority of Ag substrate for silicene growth, which would be helpful for improving the experimentally epitaxial growth of silicene.