Abstract In present work, the Density-Functional-Theory computations were applied for the platinum, nickel and palladium doped (6,0) single-walled carbon nanotubes (SWCNTs) to investigate the utility for NO gas sensing at the temperature of 25 °C. The method of WB97XD was used with the basis sets of 6–31 G (d,p) and LanL2DZ. The geometrical properties and electronic parameters were found for all structures. The charge distributions mentioned that the charge transfer has been occurred from the Ni, Pd and Pt doped SWCNTs as an electron donor to the adsorbed NO molecule. The HOMO-LUMO energy gap, which provides important knowledge about chemical stability, only decreased after the adsorption of NO molecule on the Pt-SWCNT cluster. Consequently, consistent with these results Pt-doped (6,0) SWCNT could provide useful benefits for the design and manufacture of NO sensor at room temperature.

中文翻译：

---

掺杂 Ni、Pd 和 Pt 的碳纳米管：吸附和传感 NO 的密度泛函理论研究

摘要 在目前的工作中，密度函数理论计算应用于铂、镍和钯掺杂的 (6,0) 单壁碳纳米管 (SWCNT)，以研究在 25 °C 温度下对 NO 气体传感的效用。 . WB97XD 的方法与 6-31 G (d,p) 和 LanL2DZ 的基组一起使用。发现了所有结构的几何特性和电子参数。电荷分布提到，电荷转移发生在 Ni、Pd 和 Pt 掺杂的 SWCNT 作为吸附的 NO 分子的电子供体。提供有关化学稳定性的重要知识的 HOMO-LUMO 能隙仅在 NO 分子吸附在 Pt-SWCNT 簇上后才减小。因此，与这些结果一致，Pt 掺杂 (6,