Searching for the optimum structures of alloy nanoclusters

被引：168

作者：

Ferrando, Riccardo ^{[1
]}

Fortunelli, Alessandro ^{[2
]}

Johnston, Roy L. ^{[3
]}

机构：

[1] Univ Genoa, Dipartimento Fis, INFM, IMEM CNR, I-16146 Genoa, Italy

[2] IPCF, CNR, I-56124 Pisa, Italy

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

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 05期

关键词：

D O I：

10.1039/b709000e

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：

Recent advances in computational methods for searching for the most stable structures of alloy nanoparticles are reviewed. A methodology based on extensive global optimization searches within an empirical potential model in conjunction with structure recognition algorithms and subsequent density-functional local relaxation of the lowest-energy structures pertaining to each different structural basin is proposed. Applications to different systems, including Cu-Ag, Cu-Au, Ni-Ag, Co-Ag, Co-Au, Ni-Au and Pd-Pt clusters, are presented.

引用

页码：640 / 649

页数：10

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