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

Literature Information

Publication Date 2020-12-16
DOI 10.1039/D0CP05422D
Impact Factor 3.676
Authors

Martín Amoza, Silvia Gómez-Coca, Eliseo Ruiz


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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