First-Principles Molecular Dynamics Simulations for Se₈ and Se₈⁺ Clusters

K. Uehara Department of Computational Science, Faculty of Science, Kanazawa University, Kanazawa, Ishikawa, 920-11, Japan

M. Ishitobi Tsukuba Research Laboratory, Sumitomo Chemical Co., Ltd, 6 Kitahara, Tsukuba, Ibaraki, 300-32, Japan

T. Oda Department of Computational Science, Faculty of Science, Kanazawa University, Kanazawa, Ishikawa, 920-11, Japan

Y. Hiwatari Department of Computational Science, Faculty of Science, Kanazawa University, Kanazawa, Ishikawa, 920-11, Japan

Abstract

We have applied the first-principles molecular dynamics simulation based on the linearized-augmented-plane-wave (LAPW) method to Se₈ and Se₈ ⁺ clusters. The equilibrium structures are obtained for Se₈ and Se₈ ⁺ clusters: for the ionized cluster Se₈ ⁺, we have found a remarkable structural change from that for the neutral cluster, which reflects the strong electron-lattice coupling in the cluster. The vibrational properties for Se₈ are also presented.

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First-Principles Molecular Dynamics Simulations for Se₈ and Se₈⁺ Clusters