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

[11] Structure of ag clusters grown on Fs-defect sites of an MgO(100) surface [J].

Barcaro, Giovanni ;

Apra, Edoardo ;

Fortunelli, Alessandro .

CHEMISTRY-A EUROPEAN JOURNAL, 2007, 13 (22) :6408-6418

[12] Electronic and structural shell closure in AgCu and AuCu nanoclusters [J].

Barcaro, Giovanni ;

Fortunelli, Alessandro ;

Rossi, Giulia ;

Nita, Florin ;

Ferrando, Riccardo .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (46) :23197-23203

[13] APPLICATION OF THE EMBEDDED-ATOM METHOD TO COVALENT MATERIALS - A SEMIEMPIRICAL POTENTIAL FOR SILICON [J].

BASKES, MI .

PHYSICAL REVIEW LETTERS, 1987, 59 (23) :2666-2669

[14] Structure and size of bimetallic palladium - Platinum clusters in an hydrotreatment catalyst [J].

Bazin, D ;

Guillaume, D ;

Pichon, C ;

Uzio, D ;

Lopez, S .

OIL & GAS SCIENCE AND TECHNOLOGY-REVUE D IFP ENERGIES NOUVELLES, 2005, 60 (05) :801-813

[15] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[16] THE PHYSICS OF SIMPLE METAL-CLUSTERS - SELF-CONSISTENT JELLIUM MODEL AND SEMICLASSICAL APPROACHES [J].

BRACK, M .

REVIEWS OF MODERN PHYSICS, 1993, 65 (03) :677-732

[17] Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters:: Aun- (n=21-25) [J].

Bulusu, Satya ;

Li, Xi ;

Wang, Lai-Sheng ;

Zeng, Xiao Cheng .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (11) :4190-4198

[18] Three-dimensional global optimization of Nan+ sodium clusters in the range n≤40 [J].

Calvo, F ;

Tran, S ;

Blundell, SA ;

Guet, C ;

Spiegelmann, F .

PHYSICAL REVIEW B, 2000, 62 (15) :10394-10404

[19] Composition-induced structural transitions in mixed rare-gas clusters [J].

Calvo, F ;

Yurtsever, E .

PHYSICAL REVIEW B, 2004, 70 (04) :045423-1

[20] Structure, melting, and thermal stability of 55 atom Ag-Au nanoalloys [J].

Chen, Fuyi ;

Curley, Benjamin C. ;

Rossi, Giulia ;

Johnston, Roy L. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (26) :9157-9165

← 1 2 3 4 5 6 7 8 9 →