Effect of substitutional carbon-doping in BNNTs on HF adsorption: DFT study

被引：14

作者：

Kaur, Jasleen ^{[1
]}

Singhal, Sonal ^{[1
]}

Goel, Neetu ^{[1
]}

机构：

[1] Panjab Univ, Dept Chem, Ctr Adv Studies Chem, Chandigarh 160014, India

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2014年 / 75卷

关键词：

Nanostructures; Ab initio calculations; Chemisorption; Electronic structure; BORON-NITRIDE NANOTUBES; BN NANOTUBES;

D O I：

10.1016/j.spmi.2014.08.003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We employed density functional calculations to investigate the adsorption behavior of HF gas on the side walls of pure and carbon-doped boron nitride nanotubes (BNNTs). The HF adsorption over the pure BNNT opens a door for its functionalization without causing significant changes in its electronic properties. The substitutional doping of carbon atom on the BNNT considerably enhances its affinity towards HF where the effect of the dopant concentration plays a vital role. The change in electronic properties of the doped BNNT on HF adsorption is significant enough to consider it a potential sensor for HF detection. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：445 / 454

页数：10

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