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

Chemical Communications : Chem Comm
Gopalan RajaramanEric J L McInnes

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.

Citations

Apr 23, 2005·Chemical Communications : Chem Comm·Richard T W ScottEuan K Brechin
Jun 17, 2005·Chemical Communications : Chem Comm·Gopalan RajaramanR E P Winpenny
Oct 18, 2005·Chemical Communications : Chem Comm·Euan K Brechin
Oct 17, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Priyanka ComarEuan K Brechin
Jul 2, 2016·Chemical Communications : Chem Comm·Tulika Gupta, Gopalan Rajaraman
Dec 3, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Lea FohlmeisterCameron Jones
Jun 29, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Kuduva R VigneshKeith S Murray
Sep 30, 2006·Chemistry : a European Journal·Evangelos I TolisRichard E P Winpenny
Oct 28, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Alan FergusonMark Murrie
Apr 16, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Silvia Gomez-CocaEliseo Ruiz
Sep 22, 2005·Angewandte Chemie·Richard T W ScottEuan K Brechin
Oct 31, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Nelly BergLeigh F Jones
Jan 8, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Saurabh Kumar Singh, Gopalan Rajaraman
Apr 9, 2014·Physical Chemistry Chemical Physics : PCCP·Tulika GuptaGopalan Rajaraman
Sep 7, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Wdeson P BarrosEuan K Brechin
Aug 16, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Saurabh Kumar SinghGopalan Rajaraman
Jan 13, 2009·Journal of Chemical Theory and Computation·Ted A O'Brien, Candace M Jones
Aug 18, 2004·Inorganic Chemistry·Rosa CarrascoEuan K Brechin
Aug 15, 2006·Inorganic Chemistry·Constantinos J MiliosEuan K Brechin

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