Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1088/0957-4484/18/42/424013 (literal)

Alternative label

• Calzolari, A; Ferretti, A; Nardelli, MB (2007)
  Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices
  in Nanotechnology (Bristol. Print); IOP Publishing Ltd., Bristol BS1 6BE (Regno Unito)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Calzolari, A; Ferretti, A; Nardelli, MB (literal)

Pagina inizio

• 424013 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 18 (literal)

Rivista

• Nanotechnology (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 42 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Ctr Nanostruct & BioSyst Surfaces, INFM CNR S3, I-41100 Modena, Italy; Univ Modena & Reggio Emilia, I-41100 Modena, Italy; N Carolina State Univ, Dept Phys, CHiPS, Raleigh, NC 27695 USA; Oak Ridge Natl Lab, CSMD, Oak Ridge, TN 37831 USA (literal)

Titolo

• Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices (literal)

Abstract

• Using first-principles calculations in the framework of density functional theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II) Pc) systems, both in a single-molecule configuration and in a model device geometry. In particular, using copper(II)-Pc and manganese(II)-Pc as prototypical examples, we studied how electronic correlations on the central metal ion influence the analysis of the electronic structure of the system and we demonstrated that the choice of the exchange-correlation functional, also beyond the standard local or gradient corrected level, is of crucial importance for a correct interpretation of the data. Finally, our electronic transport simulations have shown that M(II) Pc-based devices can act selectively as molecular conductors, as in the case of copper, or as spin valves, as in the case of manganese, demonstrating once more the great potential of these systems for molecular nanoelectronics applications. (literal)

Editore

• IOP Publishing Ltd. (Editore)

Prodotto di

• Qubit a base di silicio o SiGe e studio di gas elettronici bidimensionali in dispositivi nanoelettronici (MD.P06.019.001) (Modulo)

Autore CNR

• ANDREA FERRETTI (Unità di personale interno)
• ARRIGO CALZOLARI (Persona)

Insieme di parole chiave

• Parole chiave di "Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices" (Insieme di parole chiave)

Incoming links:

Prodotto

• Qubit a base di silicio o SiGe e studio di gas elettronici bidimensionali in dispositivi nanoelettronici (MD.P06.019.001) (Modulo)

Autore CNR di

• ANDREA FERRETTI (Unità di personale interno)
• ARRIGO CALZOLARI (Persona)

Editore di

• IOP Publishing Ltd. (Editore)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Nanotechnology (Rivista)

Insieme di parole chiave di

• Parole chiave di "Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices" (Insieme di parole chiave)