Computer-Aided Topological Analysis of the Faujasite Lattice I: Exact Solution for Zeolite-X

Abstract

In order to study the possible configurations of Aluminum and Silicon atoms on a Faujasite lattice, two different methods of analysis are presented. The first method is based on the study of the physical properties of different lattice structures: the energy and the dipolar moment. The second one examines the topological properties of the configurations in order to count the inequivalent lattice structures. An original algorithm selects the configurations to be generated and compared in order to keep the computer time required at an acceptable level. The results from the two methods are compared and found to be in agreement.

In this paper we specialize our study to zeolite-X but the methods are general and can be applied to other types of lattices.