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Theoretical Investigations into Self-Organized Ordered Metallic Semi-Clusters Arrays on Metallic Substrate

Xiao-Chun Wang1*, Han-Yue Zhao1, Nan-Xian Chen1 and Yong Zhang2

Author affiliations

1 Department of Physics, Tsinghua University, 100084, Beijing, People’s Republic of China

2 Department of Electrical and Computer Engineering and Center for Optoelectronics, The University of North Carolina at Charlotte, Charlotte, NC, 28223-0001, USA

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Citation and License

Nanoscale Research Letters 2010, 5:1020-1026  doi:10.1007/s11671-010-9595-0

Published: 13 April 2010


Using the energy minimization calculations based on an interfacial potential and a first-principles total energy method, respectively, we show that (2 × 2)/(3 × 3) Pb/Cu(111) system is a stable structure among all the [(n − 1) × (n − 1)]/(n × n) Pb/Cu(111) (n = 2, 3,…, 12) structures. The electronic structure calculations indicate that self-organized ordered Pb semi-clusters arrays are formed on the first Pb monolayer of (2 × 2)/(3 × 3) Pb/Cu(111), which is due to a strain-release effect induced by the inherent misfits. The Pb semi-clusters structure can generate selective adsorption of atoms of semiconductor materials (e.g., Ge) around the semi-clusters, therefore, can be used as a template for the growth of nanoscale structures with a very short periodic length (7.67 Å).

Self-organized; Template; Interface potential; Molecular dynamics; First-principles calculation