Investigation of the structural and electronic properties ofcobalt-nickel (nixcoy) nano clusters using first-principlesmethod

In this study, the most energetically stable geometric structures were determined for NixCoy (1 ≤ x ≤ 3; 1 ≤ y ≤ 6) nanoclusters using the basic laws of quantum mechanics and using package programs based on density functional theory. Orbital energy levels, interatomic bond lengths, total magnetic moment values of the clusters and interactions with CO and H2 molecules for the selected nanoclusters were calculated for the energetically stable NixCoy nanoclusters. It was observed that the position of Ni and Co atoms in the nanocluster changed the total magnetic moment value of the nanocluster, but although there was a decrease in the changing magnetic moment values, none of the NixCoy nanoclusters examined had a non-magnetic order. The obtained results showed that new nanoclusters can be obtained from nickel and cobalt atoms and that these nanoclusters may have new areas of use as a result of their interactions with the selected molecules. The results show that CO and H2 molecules bind to NiCo4, Ni2Co4 and Ni3Co3 nanoclusters via Ni atom. It has been revealed that the H2 molecule binds relatively strongly to the nanoclusters and NixCoy nanoclusters are usable nanostructures for hydrogen storage. Key Words: Density functional theory clusters, Homo-Lumo.