Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Nin (n = 1-6) clusters

Author:
Publisher website
Google Scholar
Abstract
The present study reports the effect of oxygen addition on small size Nin (n = 1-6) clusters in different spin states within the framework of linear combination of atomic orbital (LCAO) density functional theory (DFT) under spin polarized generalized gradient approximation (GGA) functional. Relative stabilities of the optimized clusters are discussed on the basis of the calculated parameters, such as, binding energy (BE), embedding energy (EE) and fragmentation energy (FE). Other parameters, like ionization potential (IP), electron affinity (EA), etc. show that though the additions of oxygen can affect the chemical properties of Nin clusters with an additional stability to NinO. In most of the cases the magnetic moment of the stable isomers are geometry dependent for a particular size both in pure and oxidized clusters. Calculated magnetic moments of NinO (n = 1-6) clusters reveal that the magnetic moment of ground state Ni4O isomers in different geometries is same as in pure Ni4 isomers. Present study also explains the cause of stable magnetic moment in Ni4O cluster through the distribution of electrons in different orbitals. Figure 1 (b) Orbital and spin density distribution of ground state Nin and NinO clusters among different structural isomers and the different spin multiplicities (singlet to nonet) studied of different sizes. All clusters shown in figure, correspond to the minimal energy among the different structural isomers, and the different spin multiplicities studied in a particular size.

This publication has 51 references indexed in Scilit: