| 不同温度下二氧化硅纳米管的结构和振动性质的分子动力学模拟 |
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| 引用本文： | 张胜利,张永红,黄世萍,王鹏,田辉平.不同温度下二氧化硅纳米管的结构和振动性质的分子动力学模拟[J].化学物理学报,2010,23(5):497-503. |
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| 作者姓名： | 张胜利 张永红 黄世萍 王鹏 田辉平 |
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| 作者单位： | 北京化工大学纳米材料教育部重点实验室,北京100029;天津工业大学物理系,天津300160;北京化工大学纳米材料教育部重点实验室,北京100029;中国石油化工股份有限公司石油化工科学研究院,北京100083;中国石油化工股份有限公司石油化工科学研究院,北京100083 |
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| 摘 要： | 采用三种势能模型, 利用分子动力学模拟研究了在300～1600 K内4、6和8元环的二氧化硅纳米管. 结果表明,三种纳米管的末端环的稳定性随温度的升高而降低. 通过振动态密度考察了二氧化硅纳米管的有效振动特性. 以及不同温度下二氧化硅纳米管的红外光谱.
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| 关 键 词： | 二氧化硅纳米管 分子动力学 结构性质 振动态密度红外光谱 |
| 收稿时间： | 3/2/2010 12:00:00 AM |
Molecular Dynamics Simulations of Silica Nanotube: Structural and Vibrational Properties Under Different Temperatures |
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| Sheng-li Zhang,Yong-hong Zhang,Shi-ping Huang,Peng Wang and 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. |
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| Authors: | Sheng-li Zhang Yong-hong Zhang Shi-ping Huang Peng Wang and Hui-ping Tian |
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| Institution: | Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China;epartment of Physics, Tianjin Polytechnic University, Tianjin 300160, China;Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China;Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China;Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China |
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| Abstract: | 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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| Keywords: | Silica nanotube Molecular dynamics Structural property Vibrational density of state Infrared spectrum |
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