抄録
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 planewave method based on constraint density functional theory. From the total energy calculations for the electronic configurations of the 3A2g 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. [DOI: 10.1380/ejssnt.2014.221]
