Chapter 1 - Static lattice modelling and structure prediction of micro- and mesoporous materials

Abstract

This chapter reviews the application of static lattice methods employing interatomic potentials, both to model long-range, local, and surface structures of micro- and mesoporous systems, and to study energetics and stabilities. Such methods remain the most effective and economical approach for structure modeling. When combined with other approaches—simulated annealing, genetic algorithm optimization methods or topological approaches—the methods may have real predictive content. Static lattice methods rest upon the calculation of an energy term—lattice, surface, or defect energy—that is then minimized with respect to structural variables, that is, atomic coordinates and cell dimensions. In modeling surfaces, two approaches are commonly used: the semi-infinite (2D) approach and the 3D-periodic slab approach. Several general-purpose codes are available for undertaking static lattice modeling. The GULP code provides a wide range of functionalities for lattice and defect energy calculations. There are three main areas of application: first is the straightforward application of lattice energy calculations to modeling structures and stabilities of solids; second is the rapidly developing field of predicting new structures of microporous materials; and third is the new field of modeling zeolite surfaces.