基于第一性原理计算的氮化硼纳米管吸附小分子研究

2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) Pub Date : 2018-09-01 DOI:10.1109/SISPAD.2018.8551709

Nianduan Lu, Wei Wei, X. Chuai, Yuhan Mei, Ling Li, Ming Liu

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引用次数: 3

摘要

基于第一性原理计算，我们研究了氮化硼纳米管(BNNTs)上吸附小分子的结构和电子性质。研究发现，BNNT吸附不同小分子后，LUMO和HOMO的位置会发生变化，BNNT的能隙随着小分子与BNNT之间距离的增加而减小，当BNNT与小分子之间距离为1 ~ 1.5 Å时，BNNT的吸附效果最佳。本文还讨论了BNNT作为n基小分子高灵敏度气体传感器的潜在应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Investigation of adsorbed small-molecule on boron nitride nanotube (BNNT) based on first-principles calculations

Based on the first-principles calculations, we have investigated the structure and electronic property of adsorbed small-molecules on boron nitride nanotubes (BNNTs). It is found thatthe sites of LUMO and HOMO would be changed after BNNTs absorbed the different small moleculesThe energy gap of BNNTs decreases with increasing the distance between small molecule and BNNTThe adsorption effect of BNNT will be optimal as the distance between the small molecule and BNNT is from 1 to 1.5 Å. The potential application of BNNT as highly sensitive gas sensor for N-based small molecules has also been discussed.

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2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)

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