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中文摘要：
应用密度泛函理论研究了纯（8，0）单壁碳纳米管（SWCNT）和B原子、N原子以及BN原子对掺杂的（8，0）SWCNTs对硫化氢气体分子的传感性质．计算结果表明，与纯碳纳米管相比，B原子掺杂的SWCNT显示了对H2S分子的敏感性，其几何结构和电子性质在吸附H2S分子后发生了显著变化；而N原子和BN原子对的掺杂没有改善SWCNT对H2S分子的吸附性能，因此我们建议B原子掺杂的SWCNT作为检测H2S分子的新型气相传感器．
英文摘要：
The intrinsic and B atom, N atom and BN atoms doped （8, 0） single-waUed carbon nanotubes （SWCNTs）, as sensors to detect hydrogen sulfide, have been investigated using density functional theory （DFr）. The calculated results show that the B-doped SWCNTs present high sensitivity to the gaseous hydrogen sulfide molecule, and their geometric structures and electronic properties present dramatic changes after the adsorption of H2S molecule, compared with the intrinsic SWCNTs. While N-doped SWCNTs and BN-doped SWCNTs can not improve the sensing performance of the SWCNTs to H2S molecule. So it is suggested that B-doped SWCNTs would be promising candidates for serving as effective sensors to detect the presence of HES molecules.
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