DFT Calculations of a Metal-TCNE Complex

Details DFT Calculations of a Metal-TCNE Complex DFT Calculations of a Metal-TCNE Complex

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..716o&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 716-716 (2007).

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1

Molecular Magnets, Density Functional Theory, Local Density Approximation, Gradient And Other Corrections, Ferrimagnetics

Scientific paper

For V[TCNE]xy(solvent) (TCNE = tetracyanoethylene), the first room-temperature molecular magnet, the mechanism for the strong exchange coupling in the family M[TCNE]xy(solvent) has remained an open question. In 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 π* character.

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