Geometry Structures and Bonding Rule for Nanoclusters NinZrn(n=3-5)

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (3): 453.

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Geometry Structures and Bonding Rule for Nanoclusters Ni_nZr_n(n=3-5)

WANG Yi-Ping, DONG Kun-Ming, TAN Kai, WANG Xian, LIN Meng-Hai, LIN Lian-Tang, ZHANG Qian-Er

Department of Chemistry, Institute of Physical Chemistry, Xiamen University, State Key Laboratry for Physical Chemistry of Solid Surfaces, Xiamen 361005, China

Received:2001-02-07 Online:2002-03-24 Published:2002-03-24

Abstract

Abstract: According to the chemical bond theory and topological principle, 26 clusters Ni_nZr_n(n=3—5) have been optimized with quantum chemistry method Gamess. The results indicate that zirconium atoms play an active role in the forming of metallic bonds and the cluster tends to form a planar net structure. We have also found that the electronic structure of Ni_nZr_n(n=3—5) planar clusters is a isolobal analogy to alkenes, which show that the strong bonds and the weak bonds are interlaced.

Key words: Ni—Zr clusters, Ab initio, Isolobel analogy

CLC Number:

O641

TrendMD:

WANG Yi-Ping, DONG Kun-Ming, TAN Kai, WANG Xian, LIN Meng-Hai, LIN Lian-Tang, ZHANG Qian-Er . Geometry Structures and Bonding Rule for Nanoclusters Ni_nZr_n(n=3-5)[J]. Chem. J. Chinese Universities, 2002, 23(3): 453.

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Geometry Structures and Bonding Rule for Nanoclusters Ni_nZr_n(n=3-5)

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