Magnetic spin state characterization of dysprosium(III) metallocenium single-ion molecular magnets using density-functional theory

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Magnetic spin state characterization of dysprosium(III) metallocenium single-ion molecular magnets using density-functional theory

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2023

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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.

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Faculty advisor: Dr. Jason Goodpaster

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This research was supported by the Undergraduate Research Opportunities Program (UROP).

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Carlson, Peter. (2023). Magnetic spin state characterization of dysprosium(III) metallocenium single-ion molecular magnets using density-functional theory. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/256048.

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