Theoretical study on the structural properties of alkali-metal heteroclusters

被引：9

作者：

Hristova, E. ^{[1
]}

Grigoryan, V. G. ^{[1
]}

Springborg, M. ^{[1
]}

机构：

[1] Univ Saarland, D-66123 Saarbrucken, Germany

来源：

EUROPEAN PHYSICAL JOURNAL D | 2009年 / 52卷 / 1-3期

关键词：

GLOBAL OPTIMIZATION; NANOALLOY CLUSTERS; ATOMIC-STRUCTURE; ALLOYS;

D O I：

10.1140/epjd/e2009-00007-y

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Results of a. theoretical study of the lowest-energy structures of (KCs)(n) and (RbCs)(n) bimetallic clusters with N = 2n up to 50 atoms are presented. We observed the presence of a, dominant structural motif, the fivefold pancake, in the structural evolution of the binary (KCs)(n) and (RbCs)(n) clusters with size. Moreover, the bimetallic clusters display a much more regular growth behaviour compared to that of the monoatomic K(N), Rb(N) and Cs(N) clusters. The obtained geometries belong to a family of pIh structures reported recently for series of binary transition metal clusters.

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页码：35 / 38

页数：4

相关论文

共 25 条

[1] Molecular dynamics simulations of the meltinglike transition in Li13Na42 and Na13Cs42 clusters [J].

Aguado, A ;

López, JM .

PHYSICAL REVIEW B, 2005, 71 (07)

[2] Structural and thermal behavior of compact core-shell nanoparticles:: Core instabilities and dynamic contributions to surface thermal stability -: art. no. 205420 [J].

Aguado, A ;

López, JM .

PHYSICAL REVIEW B, 2005, 72 (20)

[3] Structures, stabilities and ordering in Ni-Al nanoalloy clusters [J].

Bailey, MS ;

Wilson, NT ;

Roberts, C ;

Johnston, RL .

EUROPEAN PHYSICAL JOURNAL D, 2003, 25 (01) :41-55

[4] ATOMIC-STRUCTURE AND COLLECTIVE EXCITATIONS OF MEDIUM-SIZE NANKM CLUSTERS [J].

BOL, A ;

MARTIN, G ;

LOPEZ, JM ;

ALONSO, JA .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1993, 28 (04) :311-319

[5] THEORY OF MOLTEN ALKALI ALLOYS .3. K-RB K-CS AND RB-CS [J].

CHRISTMAN, JR .

PHYSICAL REVIEW, 1967, 153 (01) :225-+

[6] TIGHT-BINDING POTENTIALS FOR TRANSITION-METALS AND ALLOYS [J].

CLERI, F ;

ROSATO, V .

PHYSICAL REVIEW B, 1993, 48 (01) :22-33

[7] Theoretical study of Cu-Au nanoalloy clusters using a genetic algorithm [J].

Darby, S ;

Mortimer-Jones, TV ;

Johnston, RL ;

Roberts, C .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (04) :1536-1550

[8] Density-functional study of structural and electronic properties of NanLi and LinNa (1≤n≤12) clusters -: art. no. 033202 [J].

Deshpande, MD ;

Kanhere, DG ;

Vasiliev, I ;

Martin, RM .

PHYSICAL REVIEW A, 2002, 65 (03) :6

[9] Ground-state geometries and optical properties of Na8-xLix (x=0-8) clusters -: art. no. 053204 [J].

Deshpande, MD ;

Kanhere, DG ;

Panat, PV ;

Vasiliev, I ;

Martin, RM .

PHYSICAL REVIEW A, 2002, 65 (05) :532041-532045

[10] Thermodynamics of global optimization [J].

Doye, JPK ;

Wales, DJ .

PHYSICAL REVIEW LETTERS, 1998, 80 (07) :1357-1360