Transition Metal Substitution in ETS-10: DFT Calculations and a Simple Model for Electronic Structure Prediction

Abstract

The effects of transition metal substitution on the electronic structure of ETS-10 are elucidated for a variety of transition metal substituents (VIV, VV, NbV, MoV, CrIII, FeIII, and CuII) using density functional theory (DFT) and embedded cluster models. Properties intrinsic to the substituted metals (such as ionic radius and the number of d electrons) have been used to explain the energy changes observed for the valence and conduction bands and midgap states. Linear combinations of the key factors that control the energy of these electronic states have been developed that are capable of approximating the electronic structure for a variety of transition metal combinations substituted into the O−M−O chain of ETS-10. While not as accurate as DFT calculations, these electronic structure prediction models may be used to exhaustively search all possible transition metal combinations in a fraction of the time that it would take to investigate each system individually, using DFT. This inexpensive method allows ...