Aspects of recent local density (LD) studies on transition‐metal clusters, surface complexes, and oxide defect structures are presented. The evolution of the LD theory as a reliable means of predicting spectroscopic and structural properties of transition‐metal systems is explored. As specific examples we consider the magnetic impurity problem, the chemisorption of simple molecules, and the effect of oxide vacancies on x‐ray absorption cross sections.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry