Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state

Gopalan Rajaraman; Joan Cano; Euan K Brechin; Eric J L McInnes

doi:10.1039/b403496a

Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state

Chem Commun (Camb). 2004 Jul 7:(13):1476-7. doi: 10.1039/b403496a. Epub 2004 May 21.

Authors

Gopalan Rajaraman¹, Joan Cano, Euan K Brechin, Eric J L McInnes

Affiliation

¹ Department of Chemistry, The University of Manchester, Manchester, UK.

PMID: 15216338
DOI: 10.1039/b403496a

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.