Probing Molecular Quantum Materials by Advanced Spectroscopies

在化学系化学结构、动力学和机理-B项目的支持下，田纳西-诺克斯维尔大学化学系的薛子玲教授正在开发基于金属络合物的新型分子量子材料和先进的材料表征技术。这项研究的目的之一是探索新型霍尔丹拓扑材料的特性，为发展自旋电子器件和未来的量子计算机奠定基础。另一个目标是了解单分子磁体(SMM)在超高密度数据存储、量子计算和低温磁制冷方面的潜在应用。该项目涉及无机化学、有机化学、物理化学和材料化学等多个学科。它为学生提供了在国家实验室使用最先进的设施进行研究的机会，拓宽了他们的教育背景和培训。该项目的推广活动涉及高中生，以帮助吸引来自低收入家庭的潜在的第一代大学生从事科学研究。金属有机骨架(MOF)中含有草酸配体的Spin-1 Haldane链是一种独特的拓扑材料，提供具有丰富磁性和光物理性质的中性2D结构。在这个项目中，将研究MOF中的新的Haldane材料，包括那些具有高自旋的Mn(III)自旋-2链和草酸盐以外的配体的材料，以了解相邻金属离子之间独特的Haldane类型的耦合。对于单分子磁体(SMM)来说，自旋-声子和自旋-自旋耦合导致的磁弛豫是影响SMM性能的关键。该项目的SMM研究包括以下目标：(1)通过非弹性中子散射(INS，Q=中子散射矢量的长度Q)中磁峰的独特Q相关性来研究固体中分子间的磁相互作用；(2)用4D INS探测SMM中的自旋-声子耦合；(3)扩展对自旋-声子耦合的研究，特别是在拉曼光谱中对称性的作用。这一奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

With support from the Chemical Structure, Dynamics & Mechanisms-B Program of the Chemistry Division, Professor Ziling Xue of the Department of Chemistry at the University of Tennessee-Knoxville is developing new classes of molecular quantum materials based on metal complexes and advanced techniques to characterize the materials. One goal of this research is to exploit the characteristics of new Haldane topological materials for the development of spintronic devices and future quantum computers. The other goal is to understand the properties of single-molecule magnets (SMMs) for potential applications in ultra-high density data storage, quantum computation, and cryogenic magnetic refrigeration. The project is interdisciplinary involving inorganic, organic, physical, and materials chemistry. It offers students opportunities to use state-of-the-art facilities at national laboratories in research, broadening their educational background and training. Outreach activities in the project involve high school students to help attract potential first-generation college students from low-income families to the sciences.Spin-1 Haldane chains with oxalate ligands in metal-organic frameworks (MOFs) are a unique type of topological materials, offering neutral, 2D structures with a rich array of magnetic and photophysical properties. In this project, new Haldane materials in MOFs, including those with high-spin Mn(III) spin-2 chains and ligands other than oxalate, will be investigated to understand the unique Haldane-type couplings between neighboring metal ions. For single-molecule magnets (SMMs), spin-phonon and spin-spin couplings, leading to magnetic relaxation, are key to the performance of SMMs. The SMM research in this project includes the following aims: (1) to study intermolecular magnetic interactions between molecules in solids by the unique Q dependence of magnetic peaks in inelastic neutron scattering (INS, Q = length of neutron scattering vector Q); (2) to probe spin-phonon coupling in an SMM by 4D INS and (3) to expand studies of spin-phonon couplings, especially the role of symmetry in Raman spectroscopy.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.