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Wruss, Elisabeth ; Prokopiou, Georgia ; Kronik, Leeor ; Zojer, Egbert ; Hofmann, Oliver T. ; Egger, David A.

Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver

Wruss, Elisabeth, Prokopiou, Georgia, Kronik, Leeor, Zojer, Egbert , Hofmann, Oliver T. und Egger, David A. (2019) Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver. Phys. Rev. Materials 3, 086002.

Veröffentlichungsdatum dieses Volltextes: 27 Jan 2020 14:31
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.41388


Zusammenfassung

For nanostructured interfaces between open-shell molecules and metal surfaces that involve charge transfer upon adsorption, the investigation of molecular magnetic properties is an interesting yet difficult task, because in principle different magnetic configurations with distinct properties can be found. Here, we study the magnetic properties of CuPc-Ag and CoPc-Ag interfaces, which constitute ...

For nanostructured interfaces between open-shell molecules and metal surfaces that involve charge transfer upon adsorption, the investigation of molecular magnetic properties is an interesting yet difficult task, because in principle different magnetic configurations with distinct properties can be found. Here, we study the magnetic properties of CuPc-Ag and CoPc-Ag interfaces, which constitute interesting test cases because charge is transferred to the initially open-shell Pc molecules upon adsorption. Using hybrid density functional theory, we examine the stability of the various magnetic configurations occurring at these nanoscale interfaces, as well as for the corresponding gas-phase anions, and compare our findings to those of previous experimental studies. For CuPc-Ag, we identify a high-spin triplet configuration as the most likely configuration at the interface, whereas for CoPc-Ag a quenching of the total magnetic moment is found. Interestingly, such quenching is consistent with two distinctly different interfacial electronic configurations. These important differences in the magnetic properties of CuPc and CoPc on Ag are rationalized by variations in the interaction of their central metal atoms with the substrate. Our work facilitates a deeper understanding of the magnetic configuration and interlinked electronic-structure properties of molecule-metal interfaces. Furthermore, it highlights the necessity of an appropriate choice of methodology in tandem with a detailed evaluation of the different emerging magnetic properties.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhys. Rev. Materials
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:3
Seitenbereich:086002
DatumAugust 2019
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Professor Grifoni > Arbeitsgruppe David Egger
Identifikationsnummer
WertTyp
10.1103/PhysRevMaterials.3.086002DOI
Stichwörter / KeywordsELECTRONIC-STRUCTURE; SPIN; PHTHALOCYANINE; SURFACE; ADSORPTION; CHALLENGES; COMPLEXES; SUBSTRATE; EXCHANGE; INSIGHTS;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-413882
Dokumenten-ID41388

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