Deciphering the origin of invariance in magnetic anisotropy in [FeIIS4] complexes: a theoretical perspective

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Deciphering the origin of invariance in magnetic anisotropy in [FeIIS4] complexes: a theoretical perspective

Author : Dr Arup Sarkar

Year : 2018

Publisher : Royal Society of Chemistry

Source Title : Dalton Transactions

Document Type :

Abstract

For q-bit applications based on coordination complexes, invariance in zero-field splitting parameters upon structural distortions is desired. Here, by employing ab initio calculations, we have probed the origin of such resistance observed in four coordinate [FeII(C3S5)2]2- complexes. While unaltered D parameters are noted for a short range of structural distortions such as dihedral angle, if a wider range is chosen, larger variations are prominent in both D and E/D values.