Chemical Physics ( IF 2.3 ) Pub Date : 2017-12-08 , DOI: 10.1016/j.chemphys.2017.12.003 R. Bhuvaneswari , V. Nagarajan , R. Chandiramouli
The stanene nanotube is designed and used for the detection of trimethyl amine (TMA) and n-butyl amine (n-BA) vapors, which is investigated using first-principles study. The electronic properties of bare stanene nanotube and the adsorption properties of TMA and n-BA molecules are studied using density functional theory with non-equilibrium Green’s function. Moreover, the device density of states shows the shift in the peak maxima upon adsorption of TMA and n-BA molecules on to the stanene nanotube. The variation in the flow of electron is noticed upon adsorption of TMA and n-BA molecules in the transmission spectrum of stanene nanotube. I-V characteristics clearly confirm the variation in the current upon adsorption of TMA and n-BA molecules. The findings of the study clearly suggest that the stanene nanotube molecular device can be used for the detection of trace levels of TMA and n-BA molecules present in the atmosphere.
中文翻译:
三甲基胺和正丁胺蒸气在锡纳米管纳米器件上的吸附研究–第一性原理研究
锡纳米管被设计并用于检测三甲胺(TMA)和正丁胺(n-BA)蒸气,已使用第一性原理进行了研究。利用具有非平衡格林函数的密度泛函理论研究了裸锡锡纳米管的电子性质以及TMA和n-BA分子的吸附性质。此外,器件的状态密度显示了在TMA和n-BA分子吸附到锡纳米管上时峰最大值的移动。在锡纳米管的透射光谱中,TMA和n-BA分子的吸附会引起电子流的变化。IV特性清楚地证实了TMA和n-BA分子吸附后电流的变化。