Derivation of Interatomic Potentials for Gallophosphates from the GaPO₄−Quartz Structure: Transferability Study to Gallosilicates and Zeotype Gallophosphates

Abstract

A new force field for gallium in gallophosphate microporous solids has been derived, using a formal charge shell model chosen for its compatibility with existing potentials for zeolites and their aluminophosphate analogues. Potentials for gallium were obtained empirically by fitting against the dense structure of GaPO 4 −quartz and its physical properties. The calculations on various model gallosilicate structures, including gallium in various coordinations (IV, VI), demonstrate the transferability of the new force field to another class of compounds. Finally, our potential reproduces model gallophosphate structures having zeotype architectures with reasonable accuracy, ensuring its validity for further studies of open-framework gallophosphates.