Global optimization of (C60)N molecular clusters

被引：18

作者：

Cai, WS ^{[1
]}

Feng, Y ^{[1
]}

Shao, XG ^{[1
]}

Pan, ZX ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Anhua 230026, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 359卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(02)00431-1

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：

A parallel fast annealing evolutionary algorithm (PFAEA) was employed to optimize the structures of (C-60)(N) molecular clusters with the lowest energy based on an intermolecular potential developed by Girifalco. Although it is very difficult to locate their lowest energy minima for the short range of the potential of C-60 molecular clusters, the known lowest energy structures up to N = 80, including icosahedral, decahedral, close-packed, have been found successfully by using this effective optimizing tool. Furthermore, two new global energy minima of (C-60)(30) and (C-60)(62) were also located in this work. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：27 / 34

页数：8

共 21 条

[1] Evidence of kinetic trapping in clusters of C60 molecules -: art. no. 075503
Baletto, F
Doye, JPK
Ferrando, R
[J]. PHYSICAL REVIEW LETTERS, 2002, 88 (07) : 755031 - 755034
[2] Thermally induced structural transition in (C60)n clusters
Branz, W
Malinowski, N
Schaber, H
Martin, TP
[J]. CHEMICAL PHYSICS LETTERS, 2000, 328 (03) : 245 - 250
[3] A fast annealing evolutionary algorithm for global optimization
Cai, WS
Shao, XG
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (04) : 427 - 435
[4] Optimization of Lennard-Jones atomic clusters
Cai, WS
Feng, Y
Shao, XG
Pan, ZX
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 579 : 229 - 234
[5] PREDICTION OF THE PHASE-DIAGRAM OF RIGID C-60 MOLECULES
CHENG, A
KLEIN, ML
CACCAMO, C
[J]. PHYSICAL REVIEW LETTERS, 1993, 71 (08) : 1200 - 1203
[6] MOLECULAR-DYNAMICS INVESTIGATION OF ORIENTATIONAL FREEZING IN SOLID C-60
CHENG, A
KLEIN, ML
[J]. PHYSICAL REVIEW B, 1992, 45 (04): : 1889 - 1895
[7] The effect of the range of the potential on the structure and stability of simple liquids: From clusters to bulk, from sodium to C-60
Doye, JPK
Wales, DJ
[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1996, 29 (21) : 4859 - 4894
[8] Modeling the structure of clusters of C60 molecules -: art. no. 235409
Doye, JPK
Wales, DJ
Branz, W
Calvo, F
[J]. PHYSICAL REVIEW B, 2001, 64 (23) : 2354091 - 23540911
[9] Structural predictions for (C-60)(N) clusters with an all-atom potential
Doye, JPK
Dullweber, A
Wales, DJ
[J]. CHEMICAL PHYSICS LETTERS, 1997, 269 (5-6) : 408 - 412
[10] The structure of (C-60)(N) clusters
Doye, JPK
Wales, DJ
[J]. CHEMICAL PHYSICS LETTERS, 1996, 262 (1-2) : 167 - 174

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