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

Abstract

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.