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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (11): 1733-1737    DOI: 10.3866/PKU.WHXB20071115
Article     
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
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 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 wordsDensity functional theory      Even-odd oscillation      SiO2 nanomaterial      IR spectrum      Raman spectrum     
Received: 02 April 2007      Published: 21 September 2007
MSC2000:  O641  
Corresponding Authors: XU Can     E-mail: cxulzu@yahoo.com
Cite this article:

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. Acta Physico-Chimica Sinica, 2007, 23(11): 1733-1737.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20071115     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I11/1733

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