The effect of hydrogen and oxygen atoms on the adsorbed gallium inside defective carbon nanotubes |
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Authors: | B Xu and B C Pan |
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Institution: | (1) Institut für Anorganische Chemie, Universität Karlsruhe (TH), Engesserstr. 15, 76131 Karlsruhe, Germany; |
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Abstract: | 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. |
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Keywords: | |
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