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Citation: Chen Ying, Bian Xiu-Fang, Sun Min-Hua, Wang Li. Theoretical Study of Bernal Polyhedron of Aluminum Atomic Clusters[J]. Acta Physico-Chimica Sinica, ;2003, 19(03): 242-245. doi: 10.3866/PKU.WHXB20030312 shu

Theoretical Study of Bernal Polyhedron of Aluminum Atomic Clusters

1.
Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan　250061

Received Date: 21 June 2002
Available Online: 15 March 2003

A method based on a genetic al rithm 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 al rithm to a tight-binding (TB) model potential for aluminum clusters. With this potential, the al rithm 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.
- Cluster;Genetic al rithm;Tight-binding (TB) model potential;Geometry
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