Study of the Electronic and the Structural Properties of Small Molybdenum Clusters via Projector Augmented Wave Pseudopotential Calculations

We studied the structural and the electronic properties of small molybdenum (Mo) clusters (n = 2 similar to 8) via projector augmented wave pseudopotential calculations with plane-wave basis functions. Our results show that the 4s- and 4p-semicore states play important roles in the description of small Mo clusters. Also, the dimerization tendency observed in previous theoretical calculations is significantly reduced when the semicore states are explicitly included as the valence states.