Ab initio 2-D periodic Hartree–Fock study of Fe-substituted lizardite 1T– a simplified cronstedtite model

Abstract

 A 2-D periodic ab initio Hartree–Fock LCAO study was performed on Fe-substituted 1:1 sheet silicate, lizardite. The atomic orbitals were described by large-core pseudopotentials (Fe atoms) and a sp basis set (the other atoms). Calculated atomic charges and the results of bond population analysis indicate that the Fe-O bond was as ionic as the Mg-O. This hypothesis was supported by calculated density of states and electron density maps. Increasing Fe for Mg substitution changed the shape of projected density of states (PDOS) of O(p) orbitals.