Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Au(n) (M = Ag, Cu; n = 1-10) clusters: comparison with pure gold clusters

J Phys Chem A. 2011 Feb 10;115(5):569-76. doi: 10.1021/jp108695z. Epub 2010 Dec 30.

Abstract

The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures, relative stabilities, growth-pattern behaviors, and electronic properties of small bimetallic M(2)Au(n) (M = Ag, Cu; n = 1-10) and pure gold Au(n) (n ≤ 12) clusters. The optimized geometries reveal that M(2) substituted Au(n+2) clusters and one Au atom capped M(2)Au(n-1) structures are dominant growth patterns of the stable alloyed M(2)Au(n) clusters. The calculated averaged atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The analytic results exhibit that the planar structure Ag(2)Au(4) and Cu(2)Au(2) isomers are the most stable geometries of Ag(2)Au(n) and Cu(2)Au(n) clusters, respectively. In addition, the HOMO-LUMO gaps, charge transfers, chemical hardnesses and polarizabilities have been analyzed and compared further.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Alloys / chemistry*
  • Cluster Analysis
  • Copper / chemistry*
  • Electrochemistry*
  • Electrons
  • Gold / chemistry*
  • Gold Alloys / chemistry
  • Isomerism
  • Models, Chemical
  • Molecular Dynamics Simulation*
  • Silver / chemistry*

Substances

  • Alloys
  • Gold Alloys
  • Silver
  • Gold
  • Copper