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Citation: 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. doi: 10.3866/PKU.WHXB20071115 shu

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

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 Date: 2 April 2007
Available Online: 21 September 2007

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.
- Density functional theory; Even-odd oscillation; SiO2 nanomaterial; IR spectrum; Raman spectrum
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