Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state.
Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe14(bta)6O6(OMe)18Cl6], impossible to determine by conventional methods--the results support a huge ground state spin arising from competing antiferromagnetic interactions.
Rajaraman
Gopalan
G
Department of Chemistry, The University of Manchester, Manchester, UK.
Cano
Joan
J
Brechin
Euan K
EK
McInnes
Eric J L
EJ