A computational study of AN nanotube as an oxygen detector

被引：85

作者：

Baei, Mohammad T. ^{[2
]}

Peyghan, Ali Ahmadi ^{[1
]}

Bagheri, Zargham ^{[3
]}

机构：

[1] Islamic Azad Univ, Islamshahr Branch, Tehran, Iran

[2] Islamic Azad Univ, Dept Chem, Azadshahr Branch, Azadshahr, Golestan, Iran

[3] Islamic Azad Univ, Phys Grp, Dept Sci, Islamshahr Branch, Tehran, Iran

来源：

CHINESE CHEMICAL LETTERS | 2012年 / 23卷 / 08期

关键词：

Ab initio; Electronic structure; DFT; Sensor; FIELD-EMISSION; ALUMINUM; SENSOR;

D O I：

10.1016/j.cclet.2012.06.027

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Interaction of O-2 molecule and a zigzag aluminum nitride nanotube (AINNT) was studied based on the density functional theory. The O-2 molecule is adsorbed on the surface of AINNT with the adsorption energies in the range of -11.0 to -12.1 kJ/mol. Geometrical structure of the AINNT remains intact in the presence of oxygen molecule while its electronic structure dramatically changes so that its HOMO (or SOMO)-LUMO gap is approximately reduced to half of its original value. It suggests that the AINNT may be used as a gas sensor for the O-2 detection. (C) 2012 Ali Ahmadi Peyghan. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

引用

页码：965 / 968

页数：4

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