title: Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state.
abstract: 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.
authors.affiliation: Department of Chemistry, The University of Manchester, Manchester, UK.
authors.forename: Gopalan
authors.initials: G
authors.lastname: Rajaraman
authors.forename: Joan
authors.initials: J
authors.lastname: Cano
authors.forename: Euan K
authors.initials: EK
authors.lastname: Brechin
authors.forename: Eric J L
authors.initials: EJ
authors.lastname: McInnes