Electronic and structural investigations of fe-phthalocyanine crystals

Abstract

In order to understand the effects of the polymorphism to the electronic structures of the Fe-phthalocyanine (FePc) crystals, we have performed first-principles calculations by using full-potential linearized augmented plane-wave method based on constraint density functional theory. From the total energy calculations for the electronic configurations of the 3A 2g and 3Eg states, by varying the crystal parameters of a tilt angle of the molecular plane with respect to the molecular stacking direction and a distance between the neighboring inter-molecular planes, we find that the structural polymorphism plays an important role in determining the ground state electronic configurations. © 2014 The Surface Science Society of Japan.