Epitaxy, truncations, and overhangs in palladium nanoclusters adsorbed on MgO(001)

被引：31

作者：

Barcaro, G.

Fortunelli, A.

Rossi, G.

Nita, F.

Ferrando, R.

机构：

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

[2] Dipartimento Fis, I-16146 Genoa, Italy

[3] INFM, I-16146 Genoa, Italy

[4] Romanian Acad, Inst Phys Chem IG Murgulescu, Bucharest, Romania

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 98卷 / 15期

关键词：

GLOBAL OPTIMIZATION; SMALL PD; CLUSTERS; MORPHOLOGY; SURFACE;

D O I：

10.1103/PhysRevLett.98.156101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structure of Pd clusters adsorbed on MgO(001) is determined by a combination of global-optimization methods using semiempirical potentials and density functional calculations. The transition to fcc clusters with (001) epitaxy is shown to take place in the size range 10 <= N <= 15 atoms. Truncations of vertices and basal corners in fcc epitaxial clusters proceed in parallel, while overhangs are already formed at small sizes, below 30 atoms.

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页数：4

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共 27 条

[1] Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects [J].

Baletto, F ;

Ferrando, R .

REVIEWS OF MODERN PHYSICS, 2005, 77 (01) :371-423

[2] Diffusion of palladium clusters on magnesium oxide [J].

Barcaro, G ;

Fortunelli, A ;

Nita, F ;

Ferrando, R .

PHYSICAL REVIEW LETTERS, 2005, 95 (24)

[3] The interaction of coinage metal clusters with the MgO(100) surface [J].

Barcaro, G ;

Fortunelli, A .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (05) :972-985

[4] 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

[5] Alternative low-symmetry structure for 13-atom metal clusters [J].

Chang, CM ;

Chou, MY .

PHYSICAL REVIEW LETTERS, 2004, 93 (13) :133401-1

[6] DENSITY-FUNCTIONAL ENERGIES AND FORCES WITH GAUSSIAN-BROADENED FRACTIONAL OCCUPATIONS [J].

ELSASSER, C ;

FAHNLE, M ;

CHAN, CT ;

HO, KM .

PHYSICAL REVIEW B, 1994, 49 (19) :13975-13978

[7] Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface:: a density functional study [J].

Ferrari, AM ;

Xiao, CY ;

Neyman, KM ;

Pacchioni, G ;

Rösch, N .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (19) :4655-4661

[8] Structural and magnetic isomers of small Pd and Rh clusters:: an ab initio density functional study [J].

Futschek, T ;

Marsman, M ;

Hafner, J .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (38) :5927-5963

[9] Pd nanoclusters at the MgO(100) surface [J].

Giordano, L ;

Pacchioni, G .

SURFACE SCIENCE, 2005, 575 (1-2) :197-209

[10] HIGH-RESOLUTION TRANSMISSION ELECTRON-MICROSCOPY STUDIES OF STRUCTURAL DEFORMATIONS AT THE INTERFACE BETWEEN PD PARTICLES AND MGO SURFACES [J].

GIORGIO, S ;

CHAPON, C ;

HENRY, CR ;

NIHOUL, G .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1993, 67 (06) :773-785