The effect of hydrogen and oxygen atoms on the adsorbed gallium inside defective carbon nanotubes
College of Physics and Communication Electronics,
Jiangxi Normal University, Nanchang, Jiangxi 330027, P.R. China
2 Hefei National Laboratory for Physical Sciences at Microscale,and Department of Physics, University of Science and Technology of China, Hefei, 230026 Anhui, P.R. China
Corresponding author: firstname.lastname@example.org
Published online: 15 January 2010
The adsorption of single gallium atoms on the inner walls of single-walled carbon nanotubes with hydrogen/oxygen-saturated monovacancies are studied by using the density functional theory method. When the monovacancy is saturated by the hydrogen or oxygen atom, the gallium atom prefers to adsorb on the top of the center of a pentagon ring, and the binding energy between the gallium atom and carbon nanotube is significantly lower as compared to the case with a pure monovacancy. In addition, the results of the density of states show that the states originating from the adsorbed gallium atoms shift toward lower energy when the carbon atoms with dangling bonds are saturated by hydrogen or oxygen atoms. Meanwhile, these states have no contribution to the states near the Fermi levels.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010