Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties

The electrical and vibrational characteristics of disulfiram (DSM) with Au/Pt/Ag/Pd/Cu/Ni metal cages are analyzed using the DFT method. The current study shows that complexes have energy gaps that are distinct from those of pure metal clusters and are surprisingly stable. Reactivity descriptors including hardness, chemical potential and electrophilicity are estimated in order to thoroughly examine the electronic property. Raman modes are enhanced, particularly for complexesI, as a result of SERS effect. The DSM and metal clusters exchange charges, which induces a dipole moment. The change in the FMOs energy of the metal clusters after interaction has a substantial impact on electrical conductivity and work function. The metal clusters for DSM can be used as a work function-based sensor in addition to an electronic sensor. On the other hand, DSM with metal clusters has a longer recovery period, suggesting that it can be stored or taken out of a particular environment.