Copper is a transition metal that has become a notable research topic due to its antifungal properties. It also exhibits inhibition properties, thus used in face creams to inhibit undesirable skin growth. The sterilization activity in copper allows it to be used for handles in hospitals to reduce spread of infection. Additionally, it has been identified that copper can be accommodated for living organisms and biomedical applications, similar to silver. Since copper causes fewer side effects on humans than silver, copper is a more affordable and safer alternative. We studied small copper nanoclusters ranging in size from 2 to 6 atoms. All the optimizations and frequency calculations were carried out using B3LYP/SDD and B3LYP/def2-TZV level of theories. The molecular and electronic structure of the copper clusters were analyzed using natural bond order (NBO) analysis. The UV spectra of all structures were calculated by time dependent density functional theory.

Electronic and molecular structure of dimercaptodiamides-ligated copper clusters

ACS Spring 2022

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