| 二氧化硅纳米线中振动模式奇偶振荡的理论研究 |
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| 引用本文： | 徐灿,张小芳,陈亮,朱莉芳,张荣君.二氧化硅纳米线中振动模式奇偶振荡的理论研究[J].物理化学学报,2007,23(11):1733-1737. |
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| 作者姓名： | 徐灿 张小芳 陈亮 朱莉芳 张荣君 |
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| 作者单位： | Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, P. R. China; State Key Laboratory of Advanced Photonic Materials and Devices, Department of Optics Science and Engineering, Fudan University, Shanghai 200433, P. R. China |
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| 摘 要： | 运用密度泛函理论的B3LYP方法, 在6-31G(d)基组水平上, 计算了(SiO2)n和(SiO2)nO2H4 (n=3-20)准一维链状纳米线的振动光谱. 结果发现, 在红外和拉曼光谱中振动频率和强度随着二氧化硅纳米线单元个数的奇偶变化, 表现出奇偶振荡现象. 团簇两端极性基团取向的影响, 使不同振动模式的奇偶振荡强弱有所差异, 进一步从极化率说明了羟基对准一维(SiO2)n纳米线奇偶性变化所起的作用.
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| 关 键 词： | 密度泛函理论 奇偶振荡 SiO2纳米材料 红外光谱 拉曼光谱 |
| 收稿时间： | 2007-04-02 |
| 修稿时间： | 2007-04-02 |
Theoretical Study on the Even-Odd Oscillation of the Vibration Modes of the Silica Nanowire |
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| XU Can,ZHANG Xiao-Fang,CHEN Liang,ZHU Li-Fang,ZHANG Rong-Jun.Theoretical Study on the Even-Odd Oscillation of the Vibration Modes of the Silica Nanowire[J].Acta Physico-Chimica Sinica,2007,23(11):1733-1737. |
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| Authors: | XU Can ZHANG Xiao-Fang CHEN Liang ZHU Li-Fang ZHANG Rong-Jun |
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| Affiliation: | Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, P. R. China; State Key Laboratory of Advanced Photonic Materials and Devices, Department of Optics Science and Engineering, Fudan University, Shanghai 200433, P. R. China |
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| Abstract: | The vibration spectrum of quasi 1D (one dimensional) nanosize lines was calculated using the density function theory (DFT)/B3LYP method at 6-31G(d) level.The results showed that the vibration frequency and intensity of IR and Raman spectra obviously indicated even-odd oscillation with the number of SiO_2 units.For different vibration modes,the even-odd oscillation was strong or weak because of the effect of the polar group's orientation relative to silicon-oxygen two-member ring.Moreover,the analyses of the polarization indicated the effect of hydroxyl on even-odd oscillation. |
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| Keywords: | Density functional theory Even-odd oscillation SiO_2 nanomaterial IR spectrum Raman spectrum |
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