Gold decorated B12N12 nanocluster as an effective sulfasalazine drug carrier: A theoretical investigation

Abstract 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.