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Journal of Chemical Physics / Volume 135 / Issue 24 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 135, 244108 (2011); http://dx.doi.org/10.1063/1.3672237 (7 pages)

Anisotropy effect on global minimum structures of clusters: Two-center Lennard-Jones model

Yan Feng1,2, Jing Wu2, Longjiu Cheng2, and Haiyan Liu1

1Hefei National Laboratory for Physical Sciences at the Microscale, and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China
2School of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230039, China

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(Received 19 October 2011; accepted 6 December 2011; published online 29 December 2011)

Using a two-center Lennard-Jones (2CLJ) model, the simplest anisotropic case, we investigated how anisotropy affects global minimum structures of clusters and obtained some interesting results. The anisotropy parameter, R, is defined as the ratio of the bond length of 2CLJ dimer to the LJ equilibrium pair separation, where a larger R value means higher anisotropy. For low R values, the structures resemble those of the Lennard-Jones atomic clusters. However, as the pairwise interaction becomes more anisotropic, the “magic numbers” change, and several novel cluster patterns emerge as particularly stable structures, and the global minima change from icosahedral, to polyicosahedral and to novel irregular structures. Moreover, increasing the anisotropy effectively softens the 2CLJ potential. Given the general importance of the LJ cluster as a simple model cluster, 2CLJ model can provide a straightforward and useful analysis of the effect of molecular shape on the structures of clusters.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
  3. RESULTS AND DISCUSSION
    1. Structures of 2CLJ clusters at R = 0.1, 0.2, and 0.3
    2. Structures of 2CLJ clusters at R = 0.4–0.8
    3. Anisotropy effect of 2CLJ dimer on pair potential range
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

bond lengths, Lennard-Jones potential, molecular clusters, molecular configurations

PACS

  • 33.15.Dj

    Interatomic distances and angles

  • 34.20.Gj

    Intermolecular and atom-molecule potentials and forces

  • 36.40.-c

    Atomic and molecular clusters

  • 33.15.Bh

    General molecular conformation and symmetry; stereochemistry

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3672237

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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