Study of the Electronic and Structural Properties of Small Molybdenum   Clusters via Projector Augmented Wave Pseudopotential Calculations
  We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using 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. 
Byeong June Min
cond-mat.mtrl-sci