Electron Localization States in Asymmetric Shape Carbon Nanotubes Caused by Hydrogen Adsorption

1st International Workshop on Materials Science and Mechanical Engineering

材料科学;机械制造

Pan, L.J.^1 ; Chen, W.G.^1

College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, China^1

关键词: Adsorption energies;    Adsorption patterns;    Density functional theory studies;    Electron localizations;    Hydrogen adsorption;    Hydrogen atoms;    Pseudopotentials;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/281/1/012010/pdf
DOI  :  10.1088/1757-899X/281/1/012010

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

In this paper, we presented pseudopotential-based density functional theory studies on energy, structure, energy band structure of hydrogenated single-walled carbon nanotube. The stability of the configuration mainly depends on hydrogen coverage. According to the adsorption energies, the stability deteriorates with the increase of the hydrogen adsorption. The cross section of configurations become various shapes such as "beetle" or "lip" appearance without the balanced effects of hydrogen atoms. We also explored the energy band structures of configurations in three typical adsorption patterns, showing that the disparate trends of energy band gap as the hydrogen atoms concentrate. For C32H24, the band gap may reach the large value of 2.79 eV for the adsorption pattern A configuration and reduce to be zero for the adsorption pattern C case, the values of band gap for pattern A configurations decrease, which is opposite of the pattern B configurations as the adsorption hydrogen becomes more disperse. It is deduced that the hydrogen adsorption has significant effect on the electrical properties of the carbon nanotube.