Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M2-doped Aun (M = Ag, Cu; n = 1−10) Clusters: Comparison with Pure Gold Clusters
Citations Over TimeTop 10% of 2010 papers
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.
Related Papers
- → Bimetallic Sites for Catalysis: From Binuclear Metal Sites to Bimetallic Nanoclusters and Nanoparticles(2023)546 cited
- → Defects engineering of bimetallic Ni-based catalysts for electrochemical energy conversion(2020)60 cited
- → Chemical Preparation of Supported Bimetallic Catalysts. Gold-Based Bimetallic, a Case Study(2016)46 cited
- → A new type of catalysts: catalysts of singly dispersed bimetallic sites(2023)12 cited
- → Nanoscale bimetallic catalysts: are they really bimetallic?(2002)4 cited