Magnetic exchange couplings in the single-molecule magnet of Mn(12)-Ac

The Journal of Chemical Physics
Junrong ZhangPanlin Zhang

Abstract

Four types of isotropic exchange interactions of Mn(12)-Ac are obtained by using the classical Monte Carlo simulations. The equilibrium susceptibilities are well reproduced in the temperature range between 10 and 100 K. The calculated effective spin at 0.1 K coincides with the ground-state spin. Our results show that J(1) and J(2) are strong antiferromagnetic, but the magnitude of J(2) is much smaller than that of J(1). Both J(3) and J(4) favor weakly antiferromagnetic couplings. The effects of the exchange couplings on the magnetic properties and ground-state spin are investigated too. The magnetic susceptibilities below 100 K depend more on J(2) rather than on the stronger J(1). The weak exchange couplings J(3) and J(4) have significant frustration effects on the ground-state configuration.

References

May 13, 1996·Physical Review Letters·J R FriedmanR Ziolo
Apr 12, 2001·Nature·M N Leuenberger, D Loss
Jan 28, 2003·Angewandte Chemie·Dante Gatteschi, Roberta Sessoli

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Citations

Jun 7, 2011·Physical Chemistry Chemical Physics : PCCP·Alfonso S PensadoAgílio A H Pádua
Jun 16, 2015·Chemistry : a European Journal·Kartik Chandra MondalAnnie K Powell
May 31, 2018·Nature Communications·Wei-Peng ChenYan-Zhen Zheng

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Methods Mentioned

BETA
intramolecular exchange

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