Electronic Structure Theory for Zeolites

Abstract

Zeolites have many industrial applications, and there appear to be potential new uses for them, such as templates for semiconductor supralattices, which take advantage of the electronic properties of the semiconductor and framework. The large size and complexity of these systems have made them a challenge to solid state theorists. In this article we have tried to demonstrate that electronic structure based methods, although computationally demanding, are now able to address some of the important issues to obtain an understanding on a microscopic scale of the properties of these materials. Solid state methods provide a unified framework for studying both reactivity and structure of zeolites. The field is wide open and enormously exciting. The tremendous advances in electronic structure theory and computing power now finally make these systems accessible.