Trends in the bonding of the first-row transition metal compounds: V(001) surface, TM-oxide and nitride molecules, and AunTi(2≤n≤7) clusters

Abstract

We have performed a systematic study of the electronic and geometrical structure of several compounds containing first-row transition metal by means of first principles spin-density functional calculations based on norm-conserving pseudo-potentials and numerical basis sets of the double ζ plus polarization type. To achieve a realistic description of these compounds, we find that the pseudo-potentials for 3d elements with d-orbital occupation up to 5 electrons must contain at least the semi-core state 3p in the valence shell. © 2004 Wiley Periodicals, Inc.