Density Functional Theory Study of Influence of Hydrogen Molecule Absorption on the Field Emission Properties of Carbon Nanotubes

Abstract:

Using first-principles density-functional theory investigate (5, 5) capped single-walled carbon nanotubes adsorbed at one end by hydrogen molecule with and without an applied electric field. It is found that the structure of carbon nanotubes with hydrogen molecules is stable under field-emission conditions. The induced dipole moments is the direction of the applied electric field，and the LUMO-HOMO energy gaps decrease. These results elucidate that the field-emission properties of carbon nanotubes can be enhanced by the adsorption of hydrogen molecules, and are consistent with the experimental results.

• Periodical: Advanced Materials Research (Volumes 512-515)
• Pages: 1579-1582
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.512-515.1579
• Online since: May 2012
• Authors: Zhi Qin Fan, Rui Li, Gen Wang Cai, Jian Xing Wang, Jun De Zhang
• Keywords: Carbon Nanotube (CN), Density Function Theory (DFT), Field Emission, Hydrogen Absorption

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