Department of Organic Chemistry, Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran.
Department of Chemistry, College of Science, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
J Mol Model. 2021 May 15;27(6):169. doi: 10.1007/s00894-021-04788-z.
The density functional theory (DFT) was used to examine the electronic reactivity and sensitivity of a pristine, Si, and Al-doped fullerene C with AM drug. AM drug has been shown to be physically absorbed by its N-head on the pristine C with an adsorption energy of about - 1.09 kcal/mol and to have no impact on the electric conductivity of that cluster. The atom substitution of Si and Al for C atoms at C significantly increases C fullerene reactivity, with adsorption energy predictions of approximately - 31.09 and - 45.59 kcal/mol, respectively. The energy difference of LUMO and HOMO, i.e., Eg from C fullerene, significantly affects AM drug. Significant LUMO destabilization in Al-C by adsorption of the drug AM boosts the electrical conductivity of Al-C while generating electric signals that are related to the environmental presence of AM drug. Hence, Al-doped C is demonstrated to be an effective electronic AM drug sensor. In contrast to Si-C fullerene, significant AM-drug adsorption effects on Fermi and Si-C work functions make Si-C an Ф-type candidate for AM drug sensor applications. The time-dependent theory of the functional density shows that the AM/Al-C complex is steadily situated at a maximum peak of 784.15 nm.
密度泛函理论（DFT）被用于研究原始、硅和铝掺杂富勒烯 C 与 AM 药物的电子反应性和敏感性。AM 药物已被证明通过其 N-端物理吸附在原始 C 上，其吸附能约为-1.09 kcal/mol，并且对该团簇的电导率没有影响。Si 和 Al 原子取代 C 原子在 C 上显著增加了 C 富勒烯的反应性，其吸附能预测分别约为-31.09 和-45.59 kcal/mol。从 C 富勒烯的 LUMO 和 HOMO 的能量差，即 Eg，显著影响 AM 药物。药物 AM 吸附在 Al-C 上导致 LUMO 显著失稳，从而提高了 Al-C 的电导率，同时产生与 AM 药物环境存在相关的电信号。因此，证明了掺铝 C 是一种有效的电子 AM 药物传感器。与 Si-C 富勒烯相比，AM 药物对费米能级和 Si-C 功函数的显著吸附效应使 Si-C 成为 AM 药物传感器应用的 Ф 型候选物。功能密度的时变理论表明，AM/Al-C 复合物稳定地位于 784.15nm 的最大峰值处。
