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

共 85 条

[31]

FERRANDO R, UNPUB CHEM REV

[32] Three-layer core/shell structure in Au-Pd bimetallic nanoparticles [J].

Ferrer, D. ;

Torres-Castro, A. ;

Gao, X. ;

Sepulveda-Guzman, S. ;

Ortiz-Mendez, U. ;

Jose-Yacaman, M. .

NANO LETTERS, 2007, 7 (06) :1701-1705

[33] Structure and chemical order in Co-Rh nanoparticles [J].

Fromen, MC ;

Morillo, J ;

Casanove, MJ ;

Lecante, P .

EUROPHYSICS LETTERS, 2006, 73 (06) :885-891

[34] Lowest energy structures of gold nanoclusters [J].

Garzon, IL ;

Michaelian, K ;

Beltran, MR ;

Posada-Amarillas, A ;

Ordejon, P ;

Artacho, E ;

Sanchez-Portal, D ;

Soler, JM .

PHYSICAL REVIEW LETTERS, 1998, 81 (08) :1600-1603

[35]

GUPTA A, UNPUB

[36] LATTICE-RELAXATION AT A METAL-SURFACE [J].

GUPTA, RP .

PHYSICAL REVIEW B, 1981, 23 (12) :6265-6270

[37] Global optimization by energy landscape paving [J].

Hansmann, UHE ;

Wille, LT .

PHYSICAL REVIEW LETTERS, 2002, 88 (06) :68105/1-68105/4

[38]

Hartke B, 1999, J COMPUT CHEM, V20, P1752, DOI 10.1002/(SICI)1096-987X(199912)20:16<1752::AID-JCC7>3.0.CO

[39]

2-0

[40] Application of evolutionary algorithms to global cluster geometry optimization [J].

Hartke, B .

APPLICATIONS OF EVOLUTIONARY COMPUTATION IN CHEMISTRY, 2004, 110 :33-53

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