论文部分内容阅读
基于密度泛函理论研究了纤铁矿和锐钛矿型TiO2纳米管的原子结构、稳定性、Young模量以及电子能带结构.计算结果显示:在纳米管直径较小时,锐钛矿型TiO2纳米管的稳定性要好于纤铁矿型纳米管,随着管径的增大,纤铁矿型纳米管变得比锐钛矿型纳米管要更稳定.纤铁矿型TiO2纳米管具有比锐钛矿型纳米管更大的Young模量,力学性能比较优异.另外,通过对电子能带结构的研究发现,手性对TiO2纳米管的电子结构影响较大,纤铁矿(0,n)型和锐钛矿(n,0)型纳米管为间接带隙半导体,而纤铁矿(n,0)型和锐钛矿(0,n)型纳米管却具有直接带隙.
The atomic structure, stability, Young’s modulus and electronic band structure of the bentonite and anatase TiO2 nanotubes were studied based on the density functional theory. The calculated results show that when the nanotube diameter is small, the anatase TiO2 The stability of the nanotubes is better than that of the xenonite nanotubes, and as the diameter of the xenon nanotubes increases, the xenon nanotubes become more stable than the anatase nanotubes. The xenonite-type nanotubes have a ratio The larger Young modulus of anatase nanotubes is more excellent in mechanical properties.In addition, through the study of the electronic band structure, chirality has a great influence on the electronic structure of TiO2 nanotubes, ) And anatase (n, 0) nanotubes are indirect bandgap semiconductors, whereas the direct band gaps are found in the (n, 0) and anatase (0, n) nanotubes.