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

TL;DR

This study investigates the electronic and structural characteristics of small molybdenum clusters using advanced pseudopotential calculations, revealing the importance of semicore states and their impact on cluster dimerization tendencies.

Contribution

It introduces a detailed computational analysis of Mo clusters that emphasizes the role of semicore states, improving understanding of their electronic structure.

Findings

Semicore states significantly influence Mo cluster properties.

Including semicore states reduces the dimerization tendency.

Electronic properties are sensitive to the treatment of semicore electrons.

Abstract

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.