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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.
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关键词:
- WnNim (n+m=8)团簇 /
- 极性 /
- 光谱性质 /
- 密度泛函理论
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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[2] Suetin D V, Shein I R, Ivanovskii A L 2009 Journal of Physics and Chemistry of Solids 70 64
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[11] Suetin D V, Shein I R, Ivanovskii A L 2008 Physica B 403 2654
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[15] Esther P, Joseph Kennady C, Saravanan P, Venkatachalam T 2009 Journal of Non-Oxide Glasses 1 301
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[19] Li Z F, Liu B X 2002 Appl. Phys. A 75 445
[20] Zhang X R, Gao C H, Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 248 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐会帅 2010 物理学报 59 248]
[21] Zhang X R, Li Y, Yang X 2011 Acta Phys. Sin. 60 103601 (in Chinese) [张秀荣, 李杨, 杨星 2011 物理学报 60 103601]
[22] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese) [林秋宝, 李仁全, 文玉华, 朱梓忠 2008 物理学报 57 181]
[23] Sun H Q, Ren Y, Wang G H 2001 Chinese Journal of Atomic and Molecular Physics 18 387 (in Chinese) [孙厚谦, 任云, 王光厚 2001 原子与分子物理学报 18 387]
[24] Zhang X R, Ding X L, Yang J L 2005 Journal of Molecular Structure: THEOCHEM 757 113
[25] Panaghiotis Karamanis, Claude Pouchan, George Maroulis 2008 Physical Review A 77 013201
[26] Xie X G 1999 MS Dissertation (Jilin: Jilin University) (in Chinese) [谢小光 1999 硕士学位论文 (吉林:吉林大学)]
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[1] Martin N H, Loveless D A, Main K L 2006 J. Mol. Graphics. Modell. 25 389
[2] Suetin D V, Shein I R, Ivanovskii A L 2009 Journal of Physics and Chemistry of Solids 70 64
[3] Wataru Y, Junichi M 2005 Chem. Phys. 316 45
[4] Xu Y, Wang X L, Zeng Z 2009 Acta Phys. Sin. 58 S73 (in Chinese) [徐勇, 王贤龙, 曾雉 2009 物理学报 58 S73]
[5] Zhang X R, Ding X L, Fu Q, Yang J L 2008 Journal of Molecular Structure: Theochem 867 17
[6] Liu H Y, Zou X W, Ren D Z, Jin Z Z 1997 J. Wuhan Univ. (natural Science Edition) 43 361 (in Chinese) [刘昊阳, 邹宪武, 任大志, 金准智 1997 武汉大学学报(自然科学学报) 43 361]
[7] Tang G Y 2006 MS Dissertation (Jilin: Jilin University) (in Chinese) [唐国艳 2006 硕士学位论文 (吉林:吉林大学)]
[8] Wang G H 1998 Progress in Physics 18 22 (in Chinese) [王广厚 1998 物理学进展 18 22]
[9] Zhang X R, Ding X L 2005 International Journal of Modern Physic B 19 2427
[10] Alonso J A 2000 Chem. Rev. 100 637
[11] Suetin D V, Shein I R, Ivanovskii A L 2008 Physica B 403 2654
[12] Wei A, Heath Turner C 2009 Chem. Phys. Lett. 482 274
[13] Shane M S, Adam W S, Michael D M 2002 J. Chem. Phys. 116 993
[14] Tohru Yamasaki 2000 Mater. Phys. Mech. 2000 127
[15] Esther P, Joseph Kennady C, Saravanan P, Venkatachalam T 2009 Journal of Non-Oxide Glasses 1 301
[16] Olivas A, Alonso G, Fuentes S 2006 Topics in Catalysis 39 175
[17] Liu J B, Yang G W, Liu B X 2000 Physical Review B 62 11277
[18] Yang F Z, Guo Y F, Huang L, Xu S K, Zhou S M 2004 Chin. J. Chem. 22 228 (in Chinese) [杨防祖, 郭逸飞, 黄令, 许书楷, 周绍民 2004 中国化学 22 228]
[19] Li Z F, Liu B X 2002 Appl. Phys. A 75 445
[20] Zhang X R, Gao C H, Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 248 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐会帅 2010 物理学报 59 248]
[21] Zhang X R, Li Y, Yang X 2011 Acta Phys. Sin. 60 103601 (in Chinese) [张秀荣, 李杨, 杨星 2011 物理学报 60 103601]
[22] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese) [林秋宝, 李仁全, 文玉华, 朱梓忠 2008 物理学报 57 181]
[23] Sun H Q, Ren Y, Wang G H 2001 Chinese Journal of Atomic and Molecular Physics 18 387 (in Chinese) [孙厚谦, 任云, 王光厚 2001 原子与分子物理学报 18 387]
[24] Zhang X R, Ding X L, Yang J L 2005 Journal of Molecular Structure: THEOCHEM 757 113
[25] Panaghiotis Karamanis, Claude Pouchan, George Maroulis 2008 Physical Review A 77 013201
[26] Xie X G 1999 MS Dissertation (Jilin: Jilin University) (in Chinese) [谢小光 1999 硕士学位论文 (吉林:吉林大学)]
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