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

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

采用三种势能模型，利用分子动力学模拟研究了在300-1600K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．

Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K are relaxed by classical molecular dynamics simulations with three potential models. The simulation 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