引用本文:
徐灿, 曹娟, 朱莉芳, 高晨阳. 二氧化硅纳米管的稳定性及尺寸效应[J]. 物理化学学报,
2006, 22(04): 451-455.
doi:
10.1016/S1872-1508(06)60016-8
Citation: XU Can, CAO Juan, ZHU Li-Fang, GAO Chen-Yang. Stability and Size Effect of Silica Nanotube[J]. Acta Physico-Chimica Sinica, 2006, 22(04): 451-455. doi: 10.1016/S1872-1508(06)60016-8
Citation: XU Can, CAO Juan, ZHU Li-Fang, GAO Chen-Yang. Stability and Size Effect of Silica Nanotube[J]. Acta Physico-Chimica Sinica, 2006, 22(04): 451-455. doi: 10.1016/S1872-1508(06)60016-8
二氧化硅纳米管的稳定性及尺寸效应
摘要:
运用密度泛函计算, 对无水(SiO2-NTs)和水合(SiO2-WNTs)的SiO2纳米管进行结构优化和频率计算, 研究了与尺寸有关的平均结合能和红外光谱. SiO2-WNTs中发现当纳米管的层数或长度相同时平均结合能相等. SiO2-WNTs比SiO2-NTs和二元环直链结构都要稳定. 对截面为四元环的纳米管红外光谱的分析发现, 振动峰值与实验值相吻合, 且切向和径向振动显示较强的尺寸效应. SiO2-WNTs是一维SiO2纳米管一种合适的结构模型.
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关键词:
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纳米管;尺寸效应;红外振动;稳定性
English
Stability and Size Effect of Silica Nanotube
Abstract:
The structure and infrared vibration of silica nanotubes with anhydrous structure(SiO2-NTs) and hydrogen-capped structure (SiO2-WNTs) have been investigated using the density-functional theory (DFT). It was found that the average binding energies were almost the same for SiO2-WNTs having same layer numbers or length. SiO2-WNTs are energetically more favorable than the SiO2-NTs and two-membered ring (2MR) molecular chains structure. IR spectrum of 4MR-WNTs was in well accord with the experimental data and the vibrations of oxygen atoms with directions parallel and normal to the axis of nanotubes show a strong size effect. The SiO2-WNTs would be considered as an appropriate structure model for one-dimensional silica nanotube.
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Key words:
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Nanotube;Size effect;IR vibration;Stability
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