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• W2024542967 endingPage "82" @default.
• W2024542967 startingPage "77" @default.
• W2024542967 abstract "We have performed the first-principles calculations onto the adsorption of hydrogen on the surface of the pristine or carbon-doped (8,0) zigzag gallium nitride nanotube (GaNNT). The results show that, for a hydrogen atom adsorbed on the top site of gallium (H–Ga), an acceptor energy level is present, while for a hydrogen atom on the top site of nitrogen (H–N), a donor energy level is present. There are the impurity bands inside the nanotube band gap for a carbon atom substitution for a gallium atom or a nitrogen atom (CGa or CN). The impurity bands disappear upon the adsorption of a hydrogen atom on the carbon-doped GaNNT. The adsorption of a hydrogen atom on the carbon atom of the carbon-doped GaNNT almost compensates the doping effect of carbon atom in carbon-doped GaNNT. Compared with pristine (8,0) GaNNT, carbon-doping enhances the binding energy of a hydrogen atom adsorbed on the similar site. The energetically and dynamically favorable site is top site of the carbon atom in carbon-doped GaNNT; this enhancement in hydrogen adsorption is more significant for the H–CN + GaNNT than it is for the H–CGa + GaNNT with a similar configuration." @default.
• W2024542967 created "2016-06-24" @default.
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• W2024542967 date "2010-09-01" @default.
• W2024542967 modified "2023-09-25" @default.
• W2024542967 title "First-principles study of hydrogen interaction with carbon-doped GaN nanotube" @default.
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• W2024542967 doi "https://doi.org/10.1016/j.theochem.2010.06.023" @default.
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