Computationally inexpensive interpretation of magnetic data for finite spin clusters

TY - JOUR

T1 - Computationally inexpensive interpretation of magnetic data for finite spin clusters

AU - Thuesen, Christian Aagaard

AU - Weihe, Høgni

AU - Bendix, Jesper

AU - Piligkos, Stergios

AU - Mønsted, Ole

PY - 2010

Y1 - 2010

N2 - We show that high-temperature expansion of the partition function is a computationally convenient tool to interpretation of magnetic properties of spin clusters wherein the spin centers are interacting via an isotropic Heisenberg exchange operator. High-temperature expansions up to order 12 are used to reproduce temperature dependent magnetic susceptibilities of a Cr(iii) tetramer, a decanuclear Fe(iii) wheel, a 3x3 grid arrangement of nine Mn(ii) ions, and a dodecanuclear Ni(ii) wheel. Excellent agreement with experiments as well as with results from computationally more elaborate methods is achieved.

AB - We show that high-temperature expansion of the partition function is a computationally convenient tool to interpretation of magnetic properties of spin clusters wherein the spin centers are interacting via an isotropic Heisenberg exchange operator. High-temperature expansions up to order 12 are used to reproduce temperature dependent magnetic susceptibilities of a Cr(iii) tetramer, a decanuclear Fe(iii) wheel, a 3x3 grid arrangement of nine Mn(ii) ions, and a dodecanuclear Ni(ii) wheel. Excellent agreement with experiments as well as with results from computationally more elaborate methods is achieved.

U2 - 10.1039/b925254a

DO - 10.1039/b925254a

M3 - Journal article

C2 - 20411201

SN - 1477-9226

VL - 39

SP - 4882

EP - 4885

JO - Dalton Transactions (Print Edition)

JF - Dalton Transactions (Print Edition)

IS - 20

ER -