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

G. Rajaraman, E.K. Brechin, E.J.L. McInees, J. Cano

Research output: Contribution to journalArticlepeer-review

Abstract

Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe(bta)O(OMe)Cl ], impossible to determine by conventional methods - the results support a huge ground state spin arising from competing antiferromagnetic interactions.
Original languageEnglish
Pages (from-to)1476-1477
Number of pages2
JournalChemical Communications
Volume10
Issue number13
Publication statusPublished - 7 Jul 2004

Fingerprint

Dive into the research topics of 'Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state'. Together they form a unique fingerprint.

Cite this