A theoretical study of the adsorption behavior of N2O on single-walled AlN and AlP nanotubes

被引：23

作者：

Soltani, Alireza ^{[1
]}

Taghartapeh, Mohammad Ramezani ^{[1
]}

Lemeski, E. Tazikeh ^{[2
]}

Abroudi, Mehdi ^{[1
]}

Mighani, Hossein ^{[3
]}

机构：

[1] Islamic Azad Univ, Gorgon Branch, Young Researchers & Elite Club, Gorgon, Iran

[2] Islamic Azad Univ, Gorgon Branch, Dept Chem, Gorgan, Iran

[3] Golestan Univ, Dept Chem, Fac Sci, Gorgan, Iran

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2013年 / 58卷

关键词：

Adsorption; AlNNT; N2O; DFT; Global indices; CARBON NANOTUBES; NITRIDE NANOTUBES; NITROUS-OXIDE; AB-INITIO; DECOMPOSITION; ENERGY;

D O I：

10.1016/j.spmi.2013.02.015

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have performed first-principles computations to investigate the adsorption properties of the N2O on the outer surfaces of. H-capped single-walled AlN and AlP nanotubes (SWAlNNTs and SWAlPNTs). Binding energy corresponding to the most stable configuration (O-side) of N2O on the AlNNTs is found to be -25.37 kJ mol(-1), which is not typical for the chemisorption process. For the N2O/AlNNTs complexes, the energy gaps, dipole moments, natural atomic orbital occupancies and global indices are calculated. The computed density of states (DOSs) reveals that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Finally, we clarify that AlNNTs plays an important role as a suitable sensor. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：178 / 190

页数：13

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