中文摘要：

为了探索氮化硼纳米管（BNNT）在化学传感器件领域的潜在应用,我们利用密度泛函理论研究了（8,0）单壁BNNT和硅掺杂的（8,0）BNNT对毒性气体氯化氰分子（ClCN）的吸附性能.结果表明,硼位或氮位硅掺杂的BNNT,均对ClCN分子存在较强的化学吸附,而纯氮化硼纳米管对ClCN仅有较弱的物理吸附.态密度的计算进一步表明硅掺杂使纳米管费米能级附近的电子结构发生显著变化,由于杂化态的引入,使带隙明显减小,增强了对毒性ClCN分子的吸附敏感性.硅掺杂的BNNT有望成为检测毒性ClCN分子的潜在资源.

英文摘要：

To explore the potential application of boron nitride nanotubes （BNNTs） in chemical sensor devices,we investigate the adsorption properties of the pristine and silicon doped （Si-doped） （8,0） single-walled BNNTs towards the toxic gas cyanogen chloride （ClCN） molecule by performing density functional theory （DFT） calculations. The results show that the Si-doped BNNT presents strong chemisorption to the ClCN molecule at both the silicon-substituted boron defect site and the silicon-substituted nitrogen defect site,which is in contrast with the weak physisorption on the pristine BNNT. The calculated electronic density of states （DOSs） further indicate that the doping of the Si atom results in the remarkable changes of the electronic structure of the BNNT near Fermi level,and the introduction of the local states decreases the band gap and increases the adsorption sensitivity towards the toxic ClCN molecule. The Si-doped BNNT is expected to be a potential resource for detecting the presence of toxic ClCN.