Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1733-1737.doi: 10.3866/PKU.WHXB20071115

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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

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


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