Abstract

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THE INFLUENCE OF LiO LIGAND ON THE STRUCTURE OF THE PALLADIUM COBALT NANOALLOYS

Mikail Aslan, Ali Sebetci


The structural, electronic, and magnetic properties of small, neutral, bimetal with LiO structure was studied by using DFT method (with a GGA xc-functional). The lowest lying isomers are obtained. The effect of LiO molecule was examined. LiO molecule can adsorb topside or bridge side. In this study, LiO molecules do not prefer hollow side. Furthermore, when LiO molecule is adsorbed, the valence electrons are shared between cobalt and oxygen instead of oxygen and Palladium. Oxygen atoms have 3-fold or 4-fold