| Electronic structure and infrared spectrum of a WnC0＇± （n= 1-6） cluster |
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| 引用本文： | 张秀荣,康张李,郭文录.Electronic structure and infrared spectrum of a WnC0＇± （n= 1-6） cluster[J].中国物理 B,2011,20(10):103601-103601. |
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| 作者姓名： | 张秀荣 康张李 郭文录 |
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| 作者单位： | (1)School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China; (2)School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 51072072). |
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| 摘 要： |
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| 关 键 词： | WnC0 ± (n=1-6) clusters electronic structure infrared spectrum density functional theory |
| 收稿时间： | 2011-02-20 |
Electronic structure and infrared spectrum of a WnC0,± (n=1–6) cluster |
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| Zhang Xiu-Rong,Kang Zhang-Li and Guo Wen-Lu.Electronic structure and infrared spectrum of a WnC0,± (n=1–6) cluster[J].Chinese Physics B,2011,20(10):103601-103601. |
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| Authors: | Zhang Xiu-Rong Kang Zhang-Li and Guo Wen-Lu |
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| Institution: | School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China; School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China |
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| Abstract: | WnC0,± (n=1-6) clusters are investigated by using the density functional theory (DFT) at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn+1 clusters. The natural bond orbital (NBO) charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0,± (n=2-6) clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0,± (n=1-6) clusters are also discussed. |
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| Keywords: | WnC0 ± (n=1-6) clusters electronic structure infrared spectrum density functional theory |
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