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Theoretical Study on the Electronic Structures of Small TinNm (n + m = 5, 6) Clusters
引用本文:ZHU Chuna,b TAN Kaia LIN Meng-Haia② ZHANG Qian-Era a.Theoretical Study on the Electronic Structures of Small TinNm (n + m = 5, 6) Clusters[J].结构化学,2008,27(10):1281-1287.
作者姓名:ZHU Chuna  b TAN Kaia LIN Meng-Haia② ZHANG Qian-Era a
作者单位:Department of Chemistry,Xiamen University,State Key Laboratory of Phys.Chem.of Solid Surfaces,Department of Chem.Science College,Guizhou University
基金项目:国家自然科学基金,福建省自然科学基金
摘    要:45 isomers of TinNm (n + m = 5, 6) clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For five-atom clusters Ti3N2 and Ti2N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for TiaN cluster, the isomer with one nitrogen atom occupying the center of quasi-tetrahedron is the most stable. In the isomers of Ti4N2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the six-membered ring configuration is the most favorable. Most linear structures can form weak-strong bonds alternately with higher energy. As regards to planar structures, the more Ti-N bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.

关 键 词:TinNm    量子化学  电子结构

Theoretical Study on the Electronic Structures of Small TinNm (n + m = 5, 6) Clusters
ZHU Chun,TAN Kai,LIN Meng-Hai,ZHANG Qian-Er.Theoretical Study on the Electronic Structures of Small TinNm (n + m = 5, 6) Clusters[J].Chinese Journal of Structural Chemistry,2008,27(10):1281-1287.
Authors:ZHU Chun  TAN Kai  LIN Meng-Hai  ZHANG Qian-Er
Institution:1. Department of Chemistry, Xiamen University;State Key Laboratory of Phys. Chem. of Solid Surfaces, Xiamen 361005, China;Department Chem.Science College,Guizhou University.Guiyang 550025.China
2. Department of Chemistry, Xiamen University;State Key Laboratory of Phys. Chem. of Solid Surfaces, Xiamen 361005, China
Abstract:45 isomers of TinNm (n m = 5, 6) clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For five-atom clusters Ti3N2 and Ti2N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for Ti4N cluster, the isomer with one nitrogen atom occupying the center of quasi-tetrahedron is the most stable. In the isomers of Ti4N2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the six-membered ring configuration is the most favorable. Most linear structures can form weak-strong bonds alternately with higher energy. As regards to planar structures, the more Ti-N bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.
Keywords:TinNm  cluster  quantum chemical study
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