化学
挫折感
反铁磁性
星团(航天器)
激发态
基态
自旋(空气动力学)
磁化率
结晶学
凝聚态物理
密度泛函理论
感应耦合
简并能级
人口
金属
分子物理学
原子物理学
计算化学
物理
人口学
社会学
热力学
有机化学
量子力学
程序设计语言
计算机科学
作者
Ari B. Turkiewicz,Warren Tomlinson,Miguel I. Gonzalez,Joseph P. Hooper,Jeffrey R. Long
标识
DOI:10.1021/acs.inorgchem.1c01345
摘要
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.
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