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WnNim (n+m=8)团簇的极性和光谱性质的理论研究 |
张秀荣1, 李扬1, 尹琳1, 王杨杨2 |
1. 江苏科技大学数理学院, 镇江 212003; 2. 江苏科技大学材料科学与工程学院, 镇江 212003 |
Theoretical study on polarities and spectrum properties of WnNim (n+m=8) clusters |
Zhang Xiu-Rong1, Li Yang1, Yin Lin1, Wang Yang-Yang2 |
1. School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China; 2. School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China |
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摘要: 采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上对WnNim (n+m=8) 团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的偶极距、极化率、 红外光谱和拉曼光谱性质进行了分析,结果表明:团簇WnNim (n+m=8)都具有极性, 富W团簇非线性光学效应强,容易被外加场极化;振动频率主要分布在0–350 cm-1范围内, 团簇W4Ni4因其振动方式的特殊性,红外光谱和拉曼光谱在频率421.971 cm-1处, 都有明显强峰;团簇W5Ni3因其结构的高对称性在振动光谱中出现多处共振现象.
关键词:
WnNim (n+m=8)团簇
极性
光谱性质
密度泛函理论
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Abstract: The possible equilibrium geometries of WnNim (n+m=8) clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level. For the ground state structures, the dipole moment, polarizability and vibrational spectrum are analyzed. The calculated results show that each of all the clusters of WnNim (n+m=8) has a polarity, and W-rich clusters which have a strong nonlinear optical effect each and are easy to be polarized by external electromagnetic field, that vibrational frequencies are mainly distributed in a 0–350 cm-1 range, but the cluster of W4Ni4, due to the particularity of vibration mode, has a obviously strong peak on IR spectrum and also on Raman spectrum, each at a frequency of 421.971 cm-1, and that the W5Ni3 cluster, with high symmetry of C3v point group, presents a resonance phenomenon on IR spectrum.
Keywords:
WnNim (n+m=8) clusters
polarity
spectrum properties
density functional theory
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收稿日期: 2011-12-08
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PACS: |
36.20.Kd
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(Electronic structure and spectra)
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36.20.Ng
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(Vibrational and rotational structure, infrared and Raman spectra)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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基金: 国家自然科学基金(批准号: 51072072) 和江苏省自然科学基金(批准号: BK2010343) 资助的课题. |
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