Density Functional Theory Study of Influence of Hydrogen Absorption on the Field Emission Properties of Carbon Nanotubes
The field-emission properties of capped(5, 5) single-walled carbon nanotubes with hydrogen adsorbed on the tip with and without an applied electric field have been investigated using first-principles density-functional theory. It is found that the structure of carbon nanotubes with hydrogen molecules is stable under field-emission conditions. The local density of states at the Fermi level increases with the adsorption of hydrogen molecules. 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.
Shiquan Liu and Min Zuo
K. Sun et al., "Density Functional Theory Study of Influence of Hydrogen Absorption on the Field Emission Properties of Carbon Nanotubes", Advanced Materials Research, Vols. 306-307, pp. 1166-1169, 2011