Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

被引：91
作者：
Ahmadi, Ali [1 ]
Beheshtian, Javad [2 ]
Hadipour, Nasser L. [1 ]
机构：
[1] Tarbiat Modares Univ, Dept Chem, Tehran, Iran
[2] Shahid Rajaee Teacher Training Univ, Dept Chem, Tehran, Iran
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2011年 / 43卷 / 09期
关键词：
WALLED CARBON NANOTUBES; STABILITY; EMISSION; SILICON; SURFACE; BAND; GAN;
D O I：
10.1016/j.physe.2011.05.029
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The interaction of NH3 with aluminum nitride nanotubes (AINNTs) has been investigated on the basis of density functional theory calculations. Unlike the case of carbon nanotubes, it was found that the NH3 can be chemically adsorbed on the top of the aluminum atom of AINNTs. The NH3 adsorption energy of AINNTs is typically more than that of BNNTs. Despite the strong interaction, the chemical modification of AINNTs with the NH3 results in little changes in the electronic properties of AINNTs. Morokuma, NBO and density of states analyses reveal that the nature of this interaction is mainly electrostatic rather than covalent. (C) 2011 Elsevier B.V. All rights reserved.
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收藏
页码：1717 / 1719
页数：3
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