融点付近におけるナノクラスターのモルフォロジーの分子動力学解析(J08-5 ナノ構造体,J08 原子系の計算力学シミュレーション)

概要

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Nanoclusters are now attracting much attention because of their possible applications to catalyst and building blocks for nanostructures on suifaces. It is well known that with the decrease of the size of a cluster, its melting temperature falls down and becomes different from its freezing temperature. In the present study, the morphological transition of a cluster nearly at the melting temperature is studied employing the embedded atom method potential and modified embedded atom rnethod potential. Ousters of specified sizes are cut out from the bulk crystal structure. The rnprpholdgical transition of a cluster is followed along the melting-solidifying curve. Whether a cluster is in a solid stateor in a liquid state at a given temperature is judged by tracking an atom in the cluster and by examining the radial distribution function. In its solid state, neariy-icosahedral structures can be identified.
社団法人日本機械学会の論文
2004-09-04