Department of Chemistry, Shahid Rajaee Teacher Training University, PO Box: 16875-163, Tehran, Iran.
J Mol Model. 2013 Jun;19(6):2197-203. doi: 10.1007/s00894-012-1751-2. Epub 2013 Jan 26.
In order to explore a sensor for detection of toxic hydrogen cyanide (HCN) molecules, interaction of pristine and defected Al-rich aluminum nitride nanotubes (AlNNT) with a HCN molecule has been investigated using density functional theory calculations in terms of energetic, geometric, and electronic properties. It has been found that unlike the pristine AlNNT, the Al-rich AlNNT can effectively interact with the HCN molecule so that its conductivity changes upon the exposure to this molecule. The adsorption energies of HCN on the pristine and defected AlNNTs have been calculated to be in the range of -0.16 to -0.62 eV and -1.75 to -2.21 eV, respectively. We believe that creating Al-rich defects may be a good strategy for improving the sensitivity of these tubes toward HCN molecules, which cannot be trapped and detected by the pristine AlNNT.
为了探索一种用于检测有毒氢氰酸（HCN）分子的传感器，我们使用密度泛函理论计算，从能量、几何和电子性质方面，研究了富铝氮化铝纳米管（AlNNT）与 HCN 分子的相互作用。研究发现，与原始的 AlNNT 不同，富铝 AlNNT 可以有效地与 HCN 分子相互作用，使其在暴露于这种分子时的导电性发生变化。我们计算得出，HCN 在原始和有缺陷的 AlNNTs 上的吸附能分别在-0.16 到-0.62 eV 和-1.75 到-2.21 eV 的范围内。我们相信，创造富铝缺陷可能是提高这些管对 HCN 分子的灵敏度的一个好策略，因为原始的 AlNNT 无法捕获和检测到 HCN 分子。
