Templated Growth of a Spin-Frustrated Cluster Fragment of MnBr2 in a Metal–Organic Framework
| Autor: | Warren Tomlinson, Joseph P. Hooper, Miguel I. Gonzalez, Ari Turkiewicz, Jeffrey R. Long |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
education.field_of_study
Chemistry media_common.quotation_subject Population Frustration Molecular physics Magnetic susceptibility Inorganic Chemistry Excited state Cluster (physics) Condensed Matter::Strongly Correlated Electrons Density functional theory Physical and Theoretical Chemistry Ground state education Spin-½ media_common |
| Zdroj: | Inorganic Chemistry. 60:16103-16110 |
| ISSN: | 1520-510X 0020-1669 |
| Popis: | The metal-organic framework Zr6O4(OH)4(bpydc)6 (bpydc2- = 2,2'-bipyridine-5,5'-dicarboxylate) is used to template the growth of a cluster fragment of the two-dimensional solid MnBr2, which was predicted to exhibit spin frustration. Single-crystal and powder X-ray diffraction analyses reveal a cluster with 19 metal ions arranged in a triangular lattice motif. Static magnetic susceptibility measurements indicate antiferromagnetic coupling between the high-spin (S = 5/2) MnII centers, and dynamic magnetic susceptibility data suggest population of low-lying excited states, consistent with magnetic frustration. Density functional theory calculations are used to determine the energies for a subset of thousands of magnetic configurations available to the cluster. The Yamaguchi generalized spin-projection method is then employed to construct a model for magnetic coupling interactions within the cluster, enabling facile determination of the energy for all possible magnetic configurations. The confined cluster is predicted to possess a doubly degenerate, highly geometrically frustrated ground state with a total spin of STotal = 5/2. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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