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DFT calculations of a Metal-TCNE complex
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2007 (English)In: Six International Conference of the Balkan Physical Union / [ed] Cetin, SA; Hikmet, I, 2007, Vol. 899, 716-716 p.Conference paper, Published paper (Refereed)
Abstract [en]

For V[TCNE](x) y(solvent) (TCNE = tetracyanoethylene), the first room-temperature molecular magnet, the mechanism for the strong exchange coupling in the family M[TCNE](x) y(solvent) has remained an open question. hi an attempt to understand the magnetic ordering in these systems we performed density functional theory calculations on a six coordinated vanadium complex with four TCNE molecules. For this model system we find that the ferrimagnetic spin configuration is energetically more favorable and that the highest single-occupied orbital has pi* character.

Place, publisher, year, edition, pages
2007. Vol. 899, 716-716 p.
Series
AIP Conference Proceedings, ISSN 0094-243X ; 899
Keyword [en]
molecular magnets, ferrimagnets, density functional theory, electronic structure
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-41090DOI: 10.1063/1.2733457ISI: 000246647900430Scopus ID: 2-s2.0-34547476106ISBN: 978-0-7354-0404-5 (print)OAI: oai:DiVA.org:kth-41090DiVA: diva2:443905
Conference
6th International Conference of the Balkan-Physical-Union Location: Istanbul, Turkey, Date: AUG 22-26, 2006
Available from: 2011-09-27 Created: 2011-09-23 Last updated: 2011-09-27Bibliographically approved

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