Theoretical study of the intercalation of cobaltocene in metal chalcogenides

Abstract

An electronic band structure study of the intercalation of cobaltocene in SnS2 and SnSe2 is presented. The preferred position and orientation of the cobaltocene molecules within the host lattices is inferred from a study of the potential energy surfaces, and the orbital interactions that determine the structural preference are analyzed by means of the crystal orbital displacement (COD) functions.