物理化学学报 >> 2003, Vol. 19 >> Issue (03): 242-245.doi: 10.3866/PKU.WHXB20030312

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铝原子Bernal多面体团簇的理论研究

陈莹;边秀房;孙民华;王丽   

  1. 山东大学,材料液态结构及其遗传性国家教育部重点实验室,济南　250061
  • 收稿日期:2002-06-21 修回日期:2002-09-27 发布日期:2003-03-15
  • 通讯作者: 边秀房 E-mail:xfbian@sdu.edu.cn

Theoretical Study of Bernal Polyhedron of Aluminum Atomic Clusters

Chen Ying;Bian Xiu-Fang;Sun Min-Hua;Wang Li   

  1. Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan　250061
  • Received:2002-06-21 Revised:2002-09-27 Published:2003-03-15
  • Contact: Bian Xiu-Fang E-mail:xfbian@sdu.edu.cn

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摘要： 将遗传算法用于铝原子团簇的构型计算.运用这种方法,从任意构型开始,较好地计算了6、8、9、10个铝原子组成的原子团簇的能量最低时的构型,发现这四种铝原子团簇的能量最低构型分别取四种Bernal多面体排列.并对得到的四种构型用密度泛函方法（DFT）进行量子化学计算,结果表明，这类构型是势能面上的极小值点,可以稳定存在.

关键词: 原子团簇, 遗传算法, 紧束缚势, 几何构型

Abstract: A method based on a genetic algorithm was used to determine the lowest energy structure of an atomic cluster in an arbitrary model potential. The method operated on a population of candidate structures to produce new candidates with lower energies, and finally the lowest energy structure can be obtained. We applied the genetic algorithm to a tight-binding (TB) model potential for aluminum clusters. With this potential, the algorithm efficiently found the lowest energy structures of Al6, Al8, Al9, Al10 clusters starting from a random atomic collection of atoms. The lowest energy structures of Al6, Al8, Al9, Al10 were found to adopt four forms of Bernal polyhedron. The density function theory (DFT) calculation was also done and the result shows that the four geometries are the minimums on the potential surface.

Key words: Cluster, Genetic algorithm, Tight-binding (TB) model potential, Geometry