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为了寻找检测高毒性、持久性有机污染物五氯酚(PCP)的新型材料,应用密度泛函理论研究了(8,0)和(5,5)单壁碳纳米管(SWCNT)以及相应的Si、B和N掺杂的SWCNT对PCP分子的吸附性能.计算结果表明,(8,0)和(5,5)SWCNT与PCP分子之间为物理吸附;Si原子掺杂(8,0)和(5,5)SWCNT,引起了碳纳米管掺杂部位六元环的畸变,增强了SWCNT的反应活性,掺杂后的SWCNT对PCP分子形成化学吸附,其几何结构和电子性质发生了显著变化;B和N原子掺杂的SWCNT对PCP分子的吸附没有明显增强.Si原子掺杂的SWCNT最有潜力用于检测PCP分子.
In order to find novel materials for the detection of pentachlorophenol (PCP), a highly toxic and persistent organic pollutant, single-walled carbon nanotubes (SWCNTs) of (8,0) and (5,5) Si, B and N doped SWCNTs on the PCP molecule.The results show that (8,0) and (5,5) SWCNT and PCP molecules between the physical adsorption; Si atom doping (8,0) And (5,5) SWCNTs, which caused the distortion of the six-membered ring at the doping sites of carbon nanotubes and enhanced the reactivity of SWCNTs. The doped SWCNTs formed chemical adsorption on PCP molecules and the geometry and electronic properties of SWCNTs were significantly different The SWCNT doped with B and N atoms did not significantly enhance the adsorption of PCP molecules.The SWCNT doped with Si atoms had the best potential for detecting PCP molecules.