Pakravan Parvaneh, Siadati Seyyed Amir
Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran.
School of Chemistry, Shahrood University of Technology, Shahrood, Iran.
J Mol Graph Model. 2017 Aug;75:80-84. doi: 10.1016/j.jmgm.2016.12.001. Epub 2017 Apr 27.
Detection of hazardous chemical species by changing the electrical conductivity of a semiconductor matter is a proposed and applied way for decreasing their subsequent unpleasant effects. Recently, many examples of using inorganic or organic materials, polymeric, and also nano-sized species as sensors were reported in which, in some cases, those matters were strongly affective and suitable. In this project, we have made an assessment on whether the graphene segment or C fullerene, able to sense the existence of cyanogen chloride NCCl? In order to gain trustable results, the possible reaction pathways along with the adsorption kinetics were investigated. Moreover, the electronic density of states DOS showed that C fullerene senses the existence of cyanogen chloride agent with a clearer signal (ΔE=0.0110eV) compared to the graphene segment (ΔE=0.0001eV). Also the adsorption energy calculations showed that cyanogen chloride could be adsorbed by the fullerene in a multi-step process (E=-0.852kcalmol; E=-0.446kcalmol; E=-2.330kcalmol).
通过改变半导体材料的电导率来检测有害化学物质，是一种已被提出并应用的减少其后续不良影响的方法。最近，有许多使用无机或有机材料、聚合物以及纳米材料作为传感器的例子被报道，在某些情况下，这些材料具有很强的效果且适用。在这个项目中，我们评估了石墨烯片段或C富勒烯是否能够检测到氯化氰（NCCl）的存在？为了获得可靠的结果，我们研究了可能的反应途径以及吸附动力学。此外，态密度（DOS）表明，与石墨烯片段（ΔE = 0.0001eV）相比，C富勒烯检测氯化氰试剂存在时的信号更清晰（ΔE = 0.0110eV）。吸附能计算还表明，氯化氰可以通过多步过程被富勒烯吸附（E = -0.852kcal/mol；E = -0.446kcal/mol；E = -2.330kcal/mol）。
