Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China.
Nanotechnology. 2009 Dec 16;20(50):505704. doi: 10.1088/0957-4484/20/50/505704. Epub 2009 Nov 19.
In order to search for a novel sensor to detect and control exposure to hydrogen cyanide (HCN) pollutant molecule in environments, the reactivities of pristine and silicon-doped (Si-doped) (8, 0) single-walled boron nitride nanotubes (BNNTs) towards the HCN molecule are investigated by performing density functional theory (DFT) calculations. The HCN molecule presents strong chemisorption on both the silicon-substituted boron defect site and the silicon-substituted nitrogen defect site of the BNNT, which is in sharp contrast to its weak physisorption on pristine BNNT. A remarkable charge transfer occurs between the HCN molecule and the Si-doped BNNT as proved by the electronic charge densities. The calculated data for the electronic density of states (DOSs) further indicate that the doping of the Si atom improves the electronic transport property of the BNNT, and increases its adsorption sensitivity towards the HCN molecule. Based on calculated results, the Si-doped BNNT is expected to be a potential resource for detecting the presence of toxic HCN.
为了寻找一种新型传感器来检测和控制环境中氢氰酸（HCN）污染物分子的暴露，我们通过进行密度泛函理论（DFT）计算，研究了原始和硅掺杂（Si 掺杂）（8,0）单壁氮化硼纳米管（BNNT）对 HCN 分子的反应性。HCN 分子在 BNNT 的硼缺陷位和氮缺陷位的硅取代位点上表现出强烈的化学吸附，与原始 BNNT 上的弱物理吸附形成鲜明对比。通过电子电荷密度证明，HCN 分子和 Si 掺杂 BNNT 之间发生了显著的电荷转移。计算得到的态密度（DOS）进一步表明，Si 原子的掺杂提高了 BNNT 的电子输运性质，并增加了其对 HCN 分子的吸附灵敏度。基于计算结果，预计 Si 掺杂 BNNT 将成为检测有毒 HCN 存在的潜在资源。
