Browsing by Author "Carlson, Peter"

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    Magnetic spin state characterization of dysprosium(III) metallocenium single-ion molecular magnets using density-functional theory
    (2023) Carlson, Peter
    Single-molecule magnets (SMMs) are a group of large metallo-organic compounds that exhibit superparamagnetic behavior below a specific magnetic blocking temperature (~4K). Their unique molecular symmetry and spin configuration induce magnetic hysteresis, making them ideal for compact and information-dense qubit storage in quantum computing1. Of particular interest are a set of dysprosium(III) metallocenium single-ion molecular magnets, [Dy(CpiPr4R)2][B(C6F5)4] which exhibit very large magnetic blocking temperatures, ranging from 20K-70K, and differ only in their choice of functional group R2. Computationally investigating the spin states of these molecules may provide insight into their magnetic properties and high blocking temperatures.