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Stable structures of neutral and ionic Gen (n=11–19) clusters by Bao-Xing Li; Fang-Shu Liang; Yu-hong Zhu; Jie Xu; Guo-qiao Lai is a Chemistry article available to read on EtoBox.

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The lowest-energy structures of neutral and ionic Ge n (nZ11-19) clusters are obtained by using the full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method based on some genetic operations. We find a number of new ground state structures, which are more stable than those reported previously. Most of the lowest energy structures for the neutral and ionic Ge n (nZ11-19) clusters are obviously different from those of the corresponding Si n clusters although the geometrical configurations of the small clusters (n!10) are basically the same. Our results also show that all the lowest energy structures of the cationic Ge n (nZ11-19) clusters have the similar geometrical configurations to those of the corresponding neutral Ge n (nZ11-19) clusters except for nZ11. However, for the anionic Ge n (nZ11-19) clusters, the conclusion is almost the reverse. In addition, for the smaller clusters with n%13, the polyhedral structures are more favorable, while the larger clusters from nZ14 prefer the stacked structures. For the negative ions, their ground state structures transit from stacked structures into compacted structures at nZ18.

Who reads Stable structures of neutral and ionic Gen (n=11–19) clusters?

Author

Bao-Xing Li; Fang-Shu Liang; Yu-hong Zhu; Jie Xu; Guo-qiao Lai

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2005

Language

EN

Field

Chemistry (Physical Sciences)