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External electric field effects on electronic and magnetic properties at molecule-metal interfaces: Cu-phthalocyanine adsorbed on Fe(001) surface

  • CAS - Institute of Physics

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number083702
JournalJournal of Applied Physics
Volume114
Issue number8
DOIs
StatePublished - 28 Aug 2013
Externally publishedYes

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