In this study, quantum mechanical calculations, such as density functional theory (DFT), have been employed to determine the active positions of nanosensor and thermodynamics functions of interaction between Ag⁺ and nanosensor have been calculated. HOMO and LUMO energies and energy difference between donor atoms (i) and acceptor atoms (j) have been evaluated. In addition, the effect of the number of substitution agents on the reactivity of the functional carbon nanotubes and the charge on the interacting atoms and Ag⁺ before and after interaction have been investigated. The geometry optimization and theoretical calculations have been carried out using B3LYP level of theory. Results show that the interaction of Ag⁺ with nanosensor is in terms of thermodynamically possible. The negative values of ΔG° denote a spontaneous reaction and the negative values of ΔH° represent an exothermic reaction. In addition, the nanosensor has two active positions and the product obtained through the interaction between Ag⁺ and oxygen of the carbonyl group is the most stable state. The interaction of Ag⁺ with the nanosensor is accompanied by a reduction in the energy gap (E_g) which increases the stability of the complex, causes indicating that a charge transfer occurred between the nanosensor and Ag⁺.

中文翻译：

---

在气体环境中N -6-氨基己酰胺官能化的单壁碳纳米管与银离子相互作用的DFT研究

在这项研究中，量子力学计算，如密度泛函理论（DFT），已被用来确定纳米传感器的活性位置，并且已经计算出Ag ⁺与纳米传感器之间相互作用的热力学函数。已评估了HOMO和LUMO能量以及施主原子（i）和受主原子（j）之间的能量差。另外，已经研究了取代剂的数目对功能性碳纳米管的反应性以及相互作用之前和之后对相互作用原子和Ag ⁺上电荷的影响。几何优化和理论计算已使用B3LYP理论水平进行。结果表明，Ag ⁺的相互作用纳米传感器在热力学上是可行的。Δ的负值ģ°表示自发反应和Δ的负值H°代表的放热反应。另外，纳米传感器具有两个活性位置，并且通过Ag ⁺和羰基的氧之间的相互作用获得的产物是最稳定的状态。Ag ⁺与纳米传感器的相互作用伴随着能隙（E _g）的减小，从而增加了配合物的稳定性，这表明在纳米传感器与Ag ⁺之间发生了电荷转移。