Density Functional Theory Study of Magnesium Hydride Nano Clusters

We have performed the Density Functional Theory calculations to study the small clusters of magnesium hydride. The MgH2 clusters consisting of up to four magnesium atoms have been considered, (MgH2)n (n=1-4). Total energy, binding and desorption energies, dipole moment, and atomic charge have been reported. Our results indicate a decrease in binding energy and an increase in desorption energy with increasing the cluster size. From calculated energies, it is clear that as the cluster size increases, the structure becomes more stable. We have systematically investigated the electronic properties, and the energy band gap between the highest occupied and the lowest unoccupied molecular orbital.