单壁碳纳米管的扭曲形变对氢吸附的影响  

Effects of Distorted Deformation of Single-Walled Carbon Nanotubes on Hydrogen Adsorption

作　　者：王丽[1] 

机构地区：[1]乐山职业技术学院,四川乐山614000

出　　处：《西南大学学报（自然科学版）》2013年第2期160-164,共5页Journal of Southwest University(Natural Science Edition)

基　　金：四川省科技厅重大技术支撑项目(10ZC1893)

摘　　要：用基于DFT理论的第一性原理对扭曲形变的碳纳米管吸附氢的计算.通过计算不同手性的碳纳米管的结合能,得到了不同手性的碳纳米管对氢有着不同的吸附能.(6,6)型的碳管对氢的吸附性能力远强于(9,0)型的碳管.此外,碳管发生扭曲形变之后显著地提高了对氢的吸附能力,且其对氢的吸附能力与碳管的扭曲形变程度有很大的关系.The hydrogen storage on single wall carbon nanotubes was calculated, by using the DFT-based first principle. It was concluded based on the results of the calculated binding energy that adsorption capac- ity of hydrogen on the bare distorted single carbon nanotubes （SWNTs） depended on the type of SWNTs. The adsorption energy of hydrogen on （6, 6） type SWNTs was larger than that of （9, 0） type SWNTs. The adsorption of hydrogen on deformed SWNTs was closely related to the deformation intensity.

关 键 词：扭曲单壁碳纳米管 氢吸附 密度泛函 结合能 

分 类 号：TB302[一般工业技术—材料科学与工程]