【摘 要】
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Carbon nanotubes (CNTs) were demonstrated to be sensitive to many gas molecules with large surface areas and electronic properties. The interaction between Formaldehyde (HCOH) and pristine single-wall
【机 构】
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Laboratory of Biosensing and MicroMechatronics, School of Materials Science and Engineering, Southwe
【出 处】
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第十一届全国表面工程大会暨第八届全国青年表面工程学术会议
论文部分内容阅读
Carbon nanotubes (CNTs) were demonstrated to be sensitive to many gas molecules with large surface areas and electronic properties. The interaction between Formaldehyde (HCOH) and pristine single-walled carbon nanotube (SWCNT) was investigated by density functional theory (DFT) to evaluate the detection of HCOH. The simulation results showed the less adsorption on surface of SWCNT and doped CNTs, while a HCOH molecule tended to be chemisorbed to the C atom located on SWCNTs edge positions with larger binding energy of 1.742 eV and smaller binding distance of 1.351 (A). Furthermore, charge transfer and density of state studies indicated that the electronic properties changed evidently in the most stable HCOH-SWCNT system, and were mainly around the Fermi levels. More importantly, the adsorption of HCOH affected the electronic conductance of SWCNT. It is expected that the results could provide a useful theoretical guidance for the investigation of molecular films interface bonding and design of HCOH sensing devices.
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