Sheng-li Zhang, Yong-hong Zhang, Shi-ping Huang, Peng Wang, Hui-ping Tian. Molecular Dynamics Simulations of Silica Nanotube: Structural and Vibrational Properties Under Different Temperatures[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 497-503. doi: 10.1088/1674-0068/23/05/497-503
Citation: Sheng-li Zhang, Yong-hong Zhang, Shi-ping Huang, Peng Wang, Hui-ping Tian. Molecular Dynamics Simulations of Silica Nanotube: Structural and Vibrational Properties Under Different Temperatures[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 497-503. doi: 10.1088/1674-0068/23/05/497-503

Molecular Dynamics Simulations of Silica Nanotube: Structural and Vibrational Properties Under Different Temperatures

doi: 10.1088/1674-0068/23/05/497-503
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20876005) and the National Basic Research Program of China (No.2010CB732301). Computational resources were supported by "Chemical Grid Project" of Beijing Uni-versity of Chemical Technology.
  • Received Date: 2010-03-02
  • Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 Kare relaxed by classical molecular dynamics simulations with three potential models. Thesimulation results indicate that the stability of the end rings of the three silica nanotubes gradually decreases with increase in temperature. The validity of the vibrational features of silica nanotubes is shown by the vibrational density of states. Infrared spectra on the silica nanotubes under different temperatures are investigated. A detailed assignment of each spectral peak to the corresponding vibrational mode of the three nanotubes has been addressed. The results are in good agreement with the other theoretical and experimental studies.

     

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