First principal study of interaction of copper doped gold nanoclusters with glycine

[Display omitted] •Adsorption energy, UV–Visible spectrum, Reduced Density Gradient (RDG), HOMO-LUMO gap were calculated for all systems.•The Au7Cu nanoclusters and their complexes with glycine have maximum HOMO-LUMO gap therefore they have more stability or less reactivity in comparison to the other nanoclusters in this work.•The maximum adsorption energy is found in the small copper doped gold nanoclusters [Au4Cug(A,B)] and in spherically shaped thirteen atoms nanoclusters [Au12Cug(C)].•Five and fifteen-atom nanoclusters could be observed red shift and eight, thirteen, and eighteen atoms and their complexes have shown a blue shift in the UV–Visible spectra when glycine is adsorbed on Cu doped Au nanoclusters. Gold nanoclusters and bimetallic gold nanoclusters are interesting areas of research. These nanoclusters are used for the detection of organic molecules, cancer treatment, bio-imaging, drug delivery etc. In this paper, we studied the interaction of copper doped Au nanoclusters of five, eight, thirteen, fifteen, and eighteen atoms with glycine amino acid. Their HOMO-LUMO gap, adsorption energy, non-covalent interaction, hardness, electrophilicity index, electrochemical potential, and UV–Visible spectra were analyzed. The maximum adsorption energy is found in the nanoclusters Au4Cug(A,B) and Au12Cug(C). Additionally, strong non-covalent interaction is observed in the Au4Cug(A,B) and Au12Cug(B) nanoclusters, which makes them suitable for applications like drug delivery, biosensing etc. These nanoclusters are also more stable compared to other nanoclusters in this work (only exception Au7Cu(A,B,C)) owing to their large HOMO-LUMO gap and symmetric structure.