物理化学学报 >> 2007, Vol. 23 >> Issue (11): 1733-1737.doi: 10.3866/PKU.WHXB20071115

研究论文 上一篇    下一篇

二氧化硅纳米线中振动模式奇偶振荡的理论研究

徐灿; 张小芳; 陈亮; 朱莉芳; 张荣君   

  1. 兰州大学物理科学与技术学院, 磁学与磁性材料教育部重点实验室, 兰州 730000; 复旦大学光科学与工程系, 先进光子学材料与器件国家重点实验室, 上海 200433
  • 收稿日期:2007-04-02 修回日期:2007-08-30 发布日期:2007-11-01
  • 通讯作者: 徐灿 E-mail:cxulzu@yahoo.com

Theoretical Study on the Even-Odd Oscillation of the Vibration Modes of the Silica Nanowire

XU Can; ZHANG Xiao-Fang; CHEN Liang; ZHU Li-Fang; ZHANG Rong-Jun   

  1. 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
  • Received:2007-04-02 Revised:2007-08-30 Published:2007-11-01
  • Contact: XU Can E-mail:cxulzu@yahoo.com

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.

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

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 SiO2 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.

Key words: Density functional theory, Even-odd oscillation, SiO2 nanomaterial, IR spectrum, Raman spectrum

MSC2000: 

  • O641