Theoretical Study of the Composite Double-Walled Nanotubes Constructed from SiO2 Nanotube Encapsulat

• 作 者: WeiyeQiao[1]HongcunBai[2]
• 机 构: College of Chemical Engineering and Biological Technology,Xingtai University,XingTai
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　This article presents ab initio self-consistent field crystal orbital calculation on the structure,stabilities,elastic and electronic properties of the novel composite double-walled nanotube made of SiO2 nanotube encapsulated inside armchair carbon nanotubes with various diameters based on density functional theory.We focus on the changes of structures and various properties for both the two components upon encapsulation.In the most stable hybrid system,the nearest distance between the two components in all orientation are in the Van der Waals scope.Just as the corresponding carbon tubes,all the double-walled nanotubes studied keep the same metallic properties.It is found that the enclosed SiO2 nanotube can improve the mechanical properties of these armchair single-walled carbon nanotubes(SWCNTs).Mobilities of these hybrid double-walled nanotubes are also calculated using deformation potential theory and effective mass approximation.