期刊
STRUCTURAL CHEMISTRY
卷 21, 期 5, 页码 903-908出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-010-9605-y
关键词
Boron nitride nanotube; Density functional theory; Water; Adsorption
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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