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

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 journal › Article › peer-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 language	English
Pages (from-to)	1476-1477
Number of pages	2
Journal	Chemical Communications
Volume	10
Issue number	13
Publication status	Published - 7 Jul 2004

Cite this

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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 [Fe(bta)O(OMe)Cl ], impossible to determine by conventional methods - the results support a huge ground state spin arising from competing antiferromagnetic interactions.",

author = "G. Rajaraman and E.K. Brechin and E.J.L. McInees and J. Cano",

year = "2004",

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T1 - Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state

AU - Rajaraman, G.

AU - Brechin, E.K.

AU - McInees, E.J.L.

AU - Cano, J.

PY - 2004/7/7

Y1 - 2004/7/7

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/3242762200

M3 - Article

AN - SCOPUS:3242762200

SN - 1359-7345

VL - 10

SP - 1476

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JO - Chemical Communications

JF - Chemical Communications

IS - 13

ER -

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

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