| 光谱学与光谱分析 |
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| Density Functional Theory Studies on Structure and Spectrum of Cu3Ti Cluster |
| WEI Yong-hui1,2,CHENG Jian-bo3,ZHAO Bing2*,Lombardi John R4 |
1. College of Chemistry and Biology, Beihua University, Jilin 132013, China
2. State Key Laboratory for Supramolecular Structure and Materials, Jilin University, Changchun 130012, China
3. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China
4. Department of Chemistry, The City College of New York, New York, N.Y. 10031，USA |
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Abstract Bulk intermetallic Ti—Cu compounds have been found to possess special properties, including increased hardness, as well as displaying enhanced sound absorption and e shape memory. Since only one Raman progression is observed, there is not sufficient information to determine the structure of TiCu3. The different structures and vibrational frequencies of the Cu3Ti cluster were studied by means of the density functional theory with SVWN5，B3LYP and BPW91 methods at basis sets of lanl2dz, 6-31g, 6-311g, 6-311g(d), 6-311+g(2df) and 6-311+g(3d2f). The calculated results show that the ground state of the Cu3Ti cluster is a e-type structure with the C2v point group symmetry, and the bond lengths and vibrational frequencies of Cu3T are considerably dependent on the variation of basis sets. We observed only a single Raman progression in approximately 300 cm-1. This progression is most likely the totally symmetric stretch. The computed and observed Raman spectra were also compared with each other.
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Received: 2008-02-02
Accepted: 2008-04-20
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Corresponding Authors:
ZHAO Bing
E-mail: zhaobing@jlu.edu.cn
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