F−, Cl−, Li+ and Na+ adsorption on AlN nanotube surface: A DFT study
作者： Marjaneh Samadizadeh , Somayeh F. Rastegar , Ali Ahmadi Peyghan
DOI: 10.1016/J.PHYSE.2015.01.021
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摘要: Abstract Adsorption of two anions (F − and Cl ) cations (Li + Na on the surface aluminum nitride nanotubes (AlNNTs) is investigated by density functional theory. The reactions are site-selective, so that prefer to be adsorbed atop N Al atoms tube surface, respectively. adsorption energies (−4.46 eV for F −1.12 eV much higher than those (about −0.17 eV Li −0.12 eV which can explained using frontier molecular orbital It was found may facilitate electron emission from AlNNT reducing work function due charge transfer occurs tube. has been predicted in contrast also obviously increases electrical conductivity AlNNT.
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