Comparative modelling of chemical ordering in palladium-iridium nanoalloys

被引：18

作者：

Davis, Jack B. A. ^{[1
]}

Johnston, Roy L. ^{[1
]}

Rubinovich, Leonid ^{[2
]}

Polak, Micha ^{[2
]}

机构：

[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

[2] Ben Gurion Univ Negev, Dept Chem, IL-84105 Beer Sheva, Israel

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 22期

基金：

以色列科学基金会; 英国工程与自然科学研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; GLOBAL OPTIMIZATION; SURFACE-ENERGY; BIMETALLIC NANOSTRUCTURES; ALLOY CLUSTERS; TRANSITION; METALS; HYDROGENATION; NANOPARTICLES;

D O I：

10.1063/1.4903188

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Chemical ordering in "magic-number" palladium-iridium nanoalloys has been studied by means of density functional theory (DFT) computations, and compared to those obtained by the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV), and by the Birmingham Cluster Genetic Algorithm using the Gupta potential. Several compositions have been studied for 38-and 79-atom particles as well as the site preference for a single Ir dopant atom in the 201-atom truncated octahedron (TO). The 79- and 38-atom nanoalloy homotops predicted for the TO by the FCEM/CBEV are shown to be, respectively, the global minima and competitive low energy minima. Significant reordering of minima predicted by the Gupta potential is seen after reoptimisation at the DFT level. (C) 2014 AIP Publishing LLC.

引用

页数：7

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