Issue 3, 2021

Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis

Abstract

The magnetic properties of mononuclear YbIII complexes have been explored by using multiconfigurational CASPT2/RASSI calculations. Such complexes, in particular the case of [Yb(trensal)] complex, have been proposed as molecular qubits due to their spin dynamics properties. We have verified the accuracy of the theoretical approach to study such systems by comparing with experimental magnetic data. In order to have a wide overview of the magnetic properties of mononuclear YbIII complexes, we have considered simple charged and neutral models, [Yb(H2O)n]3+ and [Yb(OH)3(H2O)n−3], for many coordination modes. Thus, the results for more than 100 models allow extraction of some conclusions about the best ligand distributions in the coordination sphere to tailor the magnetic properties. Some low coordination, between 3 and 5, complexes that have no experimental magnetic data have been studied computationally to check if they can present high magnetic anisotropy.

Graphical abstract: Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis

Supplementary files

Article information

Article type
Paper
Submitted
15 okt. 2020
Accepted
16 des. 2020
First published
16 des. 2020

Phys. Chem. Chem. Phys., 2021,23, 1976-1983

Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis

M. Amoza, S. Gómez-Coca and E. Ruiz, Phys. Chem. Chem. Phys., 2021, 23, 1976 DOI: 10.1039/D0CP05422D

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