Abstract
We report the first-principles studies of adsorption of Cu-phthalocyanine (CuPc) molecules on Fe(001) surfaces using density functional theory with generalized gradient approximation. The van der Walls interaction between CuPc molecules and Fe surfaces was included with Grimme approximation. The detailed structural and electronic and magnetic properties at the interface between the CuPc and Fe(001) were obtained. More importantly, based on the understanding of adsorption configurations, we further studied the interfacial properties with considering the effect of external electric field. The results demonstrate that both the transferred charge and localized magnetic moments of adsorbed molecules can be tuned by external applied electric field.
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