A computational study of water adsorption on boron nitride nanotube |
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| Authors: | Javad Beheshtian Hadi Behzadi Mehdi D Esrafili Bahram B Shirvani Nasser L Hadipour |
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| Institution: | (1) Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran;(2) Department of Chemistry, Islamic Azad University South Tehran Branch, Tehran, Iran; |
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| Abstract: | The effect of water molecule adsorption on the surface of (5,0) zigzag boron nitride nanotube was studied by density functional
theory calculations. Geometrical optimizations were carried out at the B3LYP/6-31+G* level of theory. Six different configurations
of water molecule(s) adsorption process including monomer (1WB and 1WN), dimer (2WB, 2WNN, and 2WBN), and trimer (3WB) clusters
were obtained. The strengths of interactions were analyzed by the equilibrium geometries, binding energies, and charge transfer.
The natural bonding analysis was also performed to investigate electronic properties. The results reveal that the adsorption
of water is more favorable as the water cluster size increases. |
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