Theoretical investigation of metalated and unmetalated pyrphyrins immobilized on Ag(111) surface

Basit Öğe Kaydı
dc.authoridGurdal, Yeliz/0000-0002-6245-891X
dc.contributor.authorGurdal, Yeliz
dc.date.accessioned2025-01-06T17:37:29Z
dc.date.available2025-01-06T17:37:29Z
dc.date.issued2019
dc.description.abstractInvestigations of interactions between macrocyclic molecules and metal surfaces are crucial for emerging technologies, such as chemical and biological sensors, molecular electronics, read/write/erase memory, and magnetism. Thus, understanding the organic molecule and metal interface gains considerable importance. In this respect, we investigate a relatively unexplored porphyrin-related macrocycle, named as Pyrphyrin (Pyr), on Ag(111) surface by means of density functional theory. Our results show that main contribution to the adsorption energy is the dispersive contribution arising due to the interactions between the molecules and the surface. Optimal coordination of two cyano Ns and Co atoms (for CoPyr) to the surface Ag atoms determine preferred adsorption sites. Cyano ends of the Pyr molecule act as anchoring groups and enhances the stability of the complex by bending towards the Ag(111) surface. Cobalt incorporation into the Pyr core, on the other hand, further increases the adsorption strength by contribution of the attractive interactions between Co and Ag atoms. Selected molecular orbital representations of the complexes reveal the extension of orbitals located on Co and/or on two cyano N towards surface Ag atoms, thus, hybridization between molecular and surface states upon adsorption are confirmed.
dc.identifier.doi10.1007/s10847-019-00942-6
dc.identifier.endpage283
dc.identifier.issn1388-3127
dc.identifier.issn1573-1111
dc.identifier.issue3-4
dc.identifier.scopus2-s2.0-85070958101
dc.identifier.scopusqualityQ2
dc.identifier.startpage273
dc.identifier.urihttps://doi.org/10.1007/s10847-019-00942-6
dc.identifier.urihttps://hdl.handle.net/20.500.14669/2225
dc.identifier.volume95
dc.identifier.wosWOS:000495774600008
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Inclusion Phenomena and Macrocyclic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241211
dc.subjectDensity functional theory
dc.subjectAg(111)
dc.subjectCobalt-pyrphyrin
dc.subjectAdsorption
dc.subjectHybridization
dc.titleTheoretical investigation of metalated and unmetalated pyrphyrins immobilized on Ag(111) surface
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu