DENSITY-FUNCTIONAL STUDY OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF CUBE-LIKE MGO CLUSTERS

The structural and electronic properties of neutral cube-like MgO clusters comprising of 8, 18, 32, 48 and 64 atoms have been studied using density functional theory. Geometry optimization of all these stoichiometric clusters was done with C-2v symmetry. The binding energy and the nearest-neighbor separation in these clusters show a progressive approach towards their corresponding bulk values. The densities of states indicate an increase in the width of valence bands with increasing cluster size. Total charge density plots show a relatively stronger dependence of magnesium charge density on the coordination number as compared to that of oxygen in the 64-atom cluster.