Matches in SemOpenAlex for { <https://semopenalex.org/work/W2783808151> ?p ?o ?g. }
- W2783808151 endingPage "1690" @default.
- W2783808151 startingPage "1678" @default.
- W2783808151 abstract "The interaction between itinerant π and localized d electrons in metal-phthalocyanines, namely, Jπd interaction, is considered as responsible for the giant negative magnetoresistance observed in several phthalocyanine-based conductors, among many other important physical properties. Despite the fundamental and technological importance of this on-site intramolecular interaction, its giant ferromagnetic nature has been only recently demonstrated by the experiments conducted by Murakawa et al. in the neutral radical [Fe(Pc)(CN)2]·2CHCl3 ( Phys. Rev. B 2015 , 92 , 054429 ). In this article, we present the theoretical evaluation of this interaction combining wave function-based electronic calculations on isolated Fe(Pc)(CN)2 molecules and density functional theory-based periodic calculations on the crystal. Our calculations confirm the ferromagnetic nature of the π-d interaction, with a coupling constant as large as Jπd/kB = 570 K, in excellent agreement with the experiments, and the presence of intermolecular antiferromagnetic interactions driven by the π-π overlap of neighboring phthalocyaninato molecules. The analysis of the wave function of the ground state of the Fe(Pc)(CN)2 molecule provides the clues of the origin of this giant ferromagnetic π-d interaction." @default.
- W2783808151 created "2018-01-26" @default.
- W2783808151 creator A5030063544 @default.
- W2783808151 creator A5041553126 @default.
- W2783808151 date "2018-02-01" @default.
- W2783808151 modified "2023-10-03" @default.
- W2783808151 title "Evaluation of the Giant Ferromagnetic π–d Interaction in Iron-Phthalocyanine Molecule" @default.
- W2783808151 cites W1624847261 @default.
- W2783808151 cites W1966145259 @default.
- W2783808151 cites W1970127494 @default.
- W2783808151 cites W1971158714 @default.
- W2783808151 cites W1971553339 @default.
- W2783808151 cites W1974205581 @default.
- W2783808151 cites W1974398710 @default.
- W2783808151 cites W1979544533 @default.
- W2783808151 cites W1981368803 @default.
- W2783808151 cites W1986293626 @default.
- W2783808151 cites W1986731219 @default.
- W2783808151 cites W1999683382 @default.
- W2783808151 cites W2000536749 @default.
- W2783808151 cites W2001829299 @default.
- W2783808151 cites W2003220515 @default.
- W2783808151 cites W2003738102 @default.
- W2783808151 cites W2007395042 @default.
- W2783808151 cites W2008221002 @default.
- W2783808151 cites W2016601162 @default.
- W2783808151 cites W2017388548 @default.
- W2783808151 cites W2018227294 @default.
- W2783808151 cites W2023601257 @default.
- W2783808151 cites W2023704257 @default.
- W2783808151 cites W2028056984 @default.
- W2783808151 cites W2030378334 @default.
- W2783808151 cites W2036113194 @default.
- W2783808151 cites W2037830784 @default.
- W2783808151 cites W2040909551 @default.
- W2783808151 cites W2041270787 @default.
- W2783808151 cites W2044342148 @default.
- W2783808151 cites W2044591029 @default.
- W2783808151 cites W2048318580 @default.
- W2783808151 cites W2048471778 @default.
- W2783808151 cites W2049282394 @default.
- W2783808151 cites W2054704030 @default.
- W2783808151 cites W2057137917 @default.
- W2783808151 cites W2058121635 @default.
- W2783808151 cites W2058254412 @default.
- W2783808151 cites W2058753690 @default.
- W2783808151 cites W2060610051 @default.
- W2783808151 cites W2063573924 @default.
- W2783808151 cites W2064577912 @default.
- W2783808151 cites W2068118685 @default.
- W2783808151 cites W2074842027 @default.
- W2783808151 cites W2077272898 @default.
- W2783808151 cites W2079105963 @default.
- W2783808151 cites W2080339646 @default.
- W2783808151 cites W2080533516 @default.
- W2783808151 cites W2081434195 @default.
- W2783808151 cites W2083222334 @default.
- W2783808151 cites W2083693128 @default.
- W2783808151 cites W2086170473 @default.
- W2783808151 cites W2087698390 @default.
- W2783808151 cites W2087852747 @default.
- W2783808151 cites W2089229441 @default.
- W2783808151 cites W2091229692 @default.
- W2783808151 cites W2091974147 @default.
- W2783808151 cites W2092663295 @default.
- W2783808151 cites W2100113961 @default.
- W2783808151 cites W2109544129 @default.
- W2783808151 cites W2110848391 @default.
- W2783808151 cites W2114053934 @default.
- W2783808151 cites W2121843293 @default.
- W2783808151 cites W2134002147 @default.
- W2783808151 cites W2158791663 @default.
- W2783808151 cites W2193377708 @default.
- W2783808151 cites W2291066773 @default.
- W2783808151 cites W2319713253 @default.
- W2783808151 cites W2415898128 @default.
- W2783808151 cites W2468935355 @default.
- W2783808151 cites W2504125302 @default.
- W2783808151 cites W2608696541 @default.
- W2783808151 cites W2617338100 @default.
- W2783808151 cites W2762901402 @default.
- W2783808151 cites W2952378416 @default.
- W2783808151 cites W3101007622 @default.
- W2783808151 cites W340038382 @default.
- W2783808151 cites W4230597423 @default.
- W2783808151 cites W832149877 @default.
- W2783808151 doi "https://doi.org/10.1021/acs.jpca.7b11356" @default.
- W2783808151 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29338233" @default.
- W2783808151 hasPublicationYear "2018" @default.
- W2783808151 type Work @default.
- W2783808151 sameAs 2783808151 @default.
- W2783808151 citedByCount "4" @default.
- W2783808151 countsByYear W27838081512019 @default.
- W2783808151 countsByYear W27838081512020 @default.
- W2783808151 crossrefType "journal-article" @default.
- W2783808151 hasAuthorship W2783808151A5030063544 @default.
- W2783808151 hasAuthorship W2783808151A5041553126 @default.
- W2783808151 hasConcept C115260700 @default.