Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations

被引：26

作者：

Al-Sunaidi, Abdullah ^{[1
]}

Goumri-Said, Souraya ^{[2
]}

机构：

[1] King Fahd Univ Petr & Minerals, Dept Phys, Dhahran 31261, Saudi Arabia

[2] King Abdullah Univ Sci & Technol, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 507卷 / 1-3期

关键词：

LASER-ABLATION; WATER-ADSORPTION; CLUSTERS; MOLECULES; SURFACE;

D O I：

10.1016/j.cplett.2011.03.041

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interaction of a single H2O molecule on selected ZnO nanoclusters is investigated by carrying out calculations based on the density-functional theory at the hybrid-GGA (B97-2) level. These clusters have ring, drum, tube and bubble shapes and their physical properties like the binding energy and the band gap energy depend strongly on the shape and size of the cluster. Depending on the stability of the cluster, H2O show both chemisorption and dissociation on the surfaces of the clusters. We analyzed the effect of H2O adsorption on the properties of clusters of size n = 12 via the density of state, HOMO-LUMO orbitals and the changes in the IR frequencies. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：111 / 116

页数：6

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