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
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.
魏永慧1,2,程建波3,赵冰2*,Lombardi John R4. Cu3Ti原子簇结构与光谱的密度泛函理论研究[J]. 光谱学与光谱分析, 2008, 28(07): 1488-1491.
WEI Yong-hui1,2,CHENG Jian-bo3,ZHAO Bing2*,Lombardi John R4. Density Functional Theory Studies on Structure and Spectrum of Cu3Ti Cluster. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(07): 1488-1491.
［1］ Wang H, Carter E. J. Am. Chem. Soc., 1993, 115：2357. ［2］ Gelius U, Kolpachev A B, Kolpacheva O V, et al. J. Struct. Chem., 2001, 42(4)：578. ［3］ Chanda A, De M. J. Alloy. Comp., 2000, 313：104. ［4］ Zhao Bing, Lu Hai-yan, Likhtina I, et al. Chem. Phys. Lett., 2004, 399：392. ［5］ Tian W Q, Ge M, Sahu B R, et al. J. Phys. Chem. A, 2004, 108：3806. ［6］ Hou X J, Janssens E, Lievens P, et al. Chem. Phys. 2006, 330：365. ［7］ Cheng J B, Cheng Y C, Ruan W D, et al. J. Chem. Phys., 2005, 122：214913. ［8］ Cheng J B, Li X L, Xu W Q, et al. Chem. Phys. Lett., 2005, 405：344. ［9］ Frisch M J, Trucks G W, Schlegel H B, et al. GAUSSIAN 03, B.03, 2003, Gaussian Inc., Pittsburgh PA. ［10］ CHENG Jian-bo, XU Wei-qing, ZHAO Bing, et al(程建波，徐蔚青，赵 冰, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2006, 26(5)：854. ［11］ XIAO Ping, ZHENG Shao-bo, YOU Jing-lin, et al(肖 萍, 郑少波, 尤静林, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2007, 27(5)：936.
