A computational study of water adsorption on boron nitride nanotube
A computational study of water adsorption on boron nitride nanotube
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DOI：
10.1007/s11224-010-9605-y
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发表时间：
2010-10-01
影响因子：
1.7
通讯作者：
Hadipour, Nasser L.
中科院分区：
文献类型：
--
作者：
Beheshtian, Javad;Behzadi, Hadi;Hadipour, Nasser L.
采用密度泛函理论研究了水分子在（5，0）锯齿形氮化硼纳米管表面的吸附效应。在B3 LYP/6-31+G* 水平上进行了几何优化。得到了六种不同构型的水分子吸附过程，包括单体（1 WB和1 WN）、二聚体（2 WB、2 WNN和2 WBN）和三聚体（3 WB）簇合物。通过平衡几何构型、结合能和电荷转移分析了相互作用的强度。自然键分析也进行了调查的电子性质。结果表明，随着水分子团簇尺寸的增大，水分子团簇的吸附更加有利。
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.