The present study provides an intriguing approach for the development of an efficient drug carrier for the biomedical system. Photoelectron spectroscopy (PES) and density functional theory (DFT) studies have been performed to illustrate the interactions of sulfasalazine (SSZ) drug with gold (Au) decorated B₁₂N₁₂ nanoclusters using B3LYP, B3PW91, M06–2X, and PBE functionals. All the possible orientations of Au adsorption have been taken into consideration and the energetically most favorable state is declared on the basis of their binding energies. Furthermore, the insight interactions of drug and Au/B₁₂N₁₂ complex have been discussed by altering the relative sites of interactions. The negative value of adsorption energy declared the feasibility of the process. The polarizability was investigated by calculating the alteration in potential energy due to charge exchange between the drug and Au-decorated nanocluster. The results show that the donor state red shift of the fermi states localized on Au-orbitals are due to significant changes in coulomb quantum well (QW) depth between the nanocluster and the complex. Tuning of the electronic properties of B₁₂N₁₂ nanoclusters after the adsorption of SSZ makes them efficient biosensors.

本研究为生物医学系统的有效药物载体的开发提供了一种有趣的方法。已经进行了光电子能谱（PES）和密度泛函理论（DFT）研究，以证明柳氮磺胺吡啶（SSZ）药物与金（Au）装饰的B ₁₂ N ₁₂纳米簇之间的相互作用，使用的是B3LYP，B3PW91，M06-2X和PBE功能。考虑了Au吸附的所有可能的取向，并基于其结合能声明了能量上最有利的状态。此外，药物与Au / B ₁₂ N ₁₂的洞察力相互作用通过改变相互作用的相对位置已经讨论了复合物。吸附能的负值表明该方法的可行性。通过计算药物与金修饰的纳米团簇之间的电荷交换引起的势能变化来研究极化率。结果表明，定位在金轨道上的费米态的施主态红移是由于纳米团簇与配合物之间的库仑量子阱深度发生了显着变化。吸附SSZ后B ₁₂ N ₁₂纳米团簇的电子性质的调整使其成为高效的生物传感器。