Nano Express

Nanoscale Research Letters

, Volume 5, Issue 6, pp 1020-1026

Open Access This content is freely available online to anyone, anywhere at any time.

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

  • Xiao-Chun WangAffiliated withDepartment of Physics, Tsinghua University Email author 
  • , Han-Yue ZhaoAffiliated withDepartment of Physics, Tsinghua University
  • , Nan-Xian ChenAffiliated withDepartment of Physics, Tsinghua University
  • , Yong ZhangAffiliated withDepartment of Electrical and Computer Engineering and Center for Optoelectronics, The University of North Carolina at Charlotte

Abstract

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).

Keywords

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