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鉴于碳纳米管复合材料具有较强气敏性,该性质对于指导剧毒气体探测器的研发具有重要意义,因此,本文采用密度泛函方法对CO气体在本征、金原子掺杂(8,0)单壁碳纳米管的吸附行为进行研究.通过对吸附体系的几何、电子结构研究表明,CO分子在金原子掺杂的碳纳米管外壁的金原子位置处的吸附能力远大于CO在本征碳纳米管处的吸附,此外,还计算了两种典型位置的电子密度、态密度,进一步支持了掺金碳纳米管对CO气体具有超强的敏感性,因此,金原子掺杂的碳纳米管有望成为探测CO气体的新一代气敏元件.
Due to the strong gas-sensing properties of carbon nanotube composites, this property is of great importance for the research and development of highly toxic gas detectors. Therefore, the density functional theory (DFT) 0) single-walled carbon nanotubes (MWCNTs) .According to the geometrical and electronic structures of the adsorbed system, the adsorption capacity of CO molecules at the gold atoms on the outer wall of Au-doped carbon nanotubes is far greater than that of CO In addition, the electronic density and density of states at two typical locations were also calculated, further supporting that the carbon-doped carbon nanotubes have super-sensitivity to CO gas. Therefore, the gold atom-doped carbon Nanotubes are expected to become a new generation of gas sensors for detecting CO gas.