Spectroscopic Investigations of Molecular Quantum Materials. Probing Spin-Phonon Couplings and Intermolecular Magnetic Interactions

分子量子材料的光谱研究。

• 批准号: 2055499
• 负责人: Ziling Xue
• 金额: $ 50万
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-08-01 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2055499&HistoricalAwards=false
• 关键词: Spectroscopic; Investigations; Molecular; Quantum; Materials.

In this project, funded by the Chemical Structure, Dynamics & Mechanism B Program of the Chemistry Division, Professor Ziling Xue of the Department of Chemistry at the University of Tennessee is investigating molecular quantum materials with potential applications in ultra-high density data storage, quantum computation, and cryogenic magnetic refrigeration. Such materials are expected to have much larger storage capacities than the current storage materials, potentially leading to much more efficient computers and refrigeration devices. The specific goal of this project is to probe properties of the materials to identify the factors responsible for their performance. The project is interdisciplinary, covering inorganic, physical, and materials chemistries. It offers students unusual opportunities to conduct research at a national laboratory, which serves to broaden their educational background and training. The PI also works to attract high school students to consider pursuing studies in science with a particular emphasis on potential first generation college students from low income families .Slow magnetic relaxation is a critical property in applications related to molecular quantum materials. Current research efforts have been mostly focused on the design and preparation of compounds with large anisotropies and slow relaxation. There is relatively little understanding of the nature of spin-phonon couplings and intermolecular magnetic interactions, which are also main factors contributing to magnetic relaxation. In this project, molecular quantum materials will be studied using several unconventional spectroscopies to answer the following questions: (i) Can four-dimensional (4D) inelastic neutron scattering (INS) reveal spin-phonon coupling in molecular compounds? (ii) Can a magnetic peak’s unique dependence on the neutron scattering vector in INS be used to probe intermolecular magnetic interactions? (iii) To what degree can the combined use of far-infrared (IR), Raman, high-field electron paramagnetic resonance (EPR), pulsed EPR, and INS be used to study spin-phonon coupling? (iv) What are unique spin-spin relaxation properties are needed to develop effective quantum bits (qubits)? Progress in addressing these fundamental questions is expected to be an important step in the effort of the chemistry to develop new systems that have the potential to serve as quantum bits for quantum computing or related quantum materials applications.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.

该项目由化学学部化学结构、动力学与机理B项目资助，田纳西大学化学系薛子玲教授正在研究分子量子材料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。这种材料有望比目前的存储材料具有更大的存储容量，有可能导致更高效的计算机和制冷设备。该项目的具体目标是探索材料的性能，以确定影响其性能的因素。该项目是跨学科的，涵盖无机化学、物理化学和材料化学。它为学生提供了在国家实验室进行研究的不同寻常的机会，这有助于拓宽他们的教育背景和培训。PI还致力于吸引高中生考虑攻读科学专业，特别强调来自低收入家庭的潜在第一代大学生。在与分子量子材料相关的应用中，慢磁弛豫是一个关键的性质。目前的研究工作主要集中在设计和制备具有大各向异性和慢弛豫的化合物。对自旋声子耦合和分子间磁相互作用的性质了解相对较少，这也是导致磁弛豫的主要因素。在这个项目中，分子量子材料将使用几种非常规的光谱来研究以下问题：(i)四维（4D）非弹性中子散射（INS）能否揭示分子化合物中的自旋声子耦合？（ii）磁峰对INS中中子散射矢量的独特依赖能否用于探测分子间的磁相互作用？（iii）远红外（IR）、拉曼、高场电子顺磁共振（EPR）、脉冲电子顺磁共振（EPR）和INS在多大程度上可以联合使用来研究自旋声子耦合？（iv）开发有效量子比特需要什么独特的自旋-自旋弛豫特性？解决这些基本问题的进展有望成为化学领域开发新系统的重要一步，这些新系统有可能作为量子计算或相关量子材料应用的量子比特。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Comprehensive Studies of Magnetic Transitions and Spin–Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh 3 ) 2 I 2

四面体钴配合物Co(AsPh 3 ) 2 I 2 中磁跃迁和自旋声子耦合的综合研究

• DOI: 10.1021/acs.inorgchem.2c02604
• 发表时间: 2022
• 期刊: Inorganic Chemistry
• 影响因子: 4.6
• 作者: Moseley, Duncan H.;Liu, Zhiming;Bone, Alexandria N.;Stavretis, Shelby E.;Singh, Saurabh Kumar;Atanasov, Mihail;Lu, Zhengguang;Ozerov, Mykhaylo;Thirunavukkuarasu, Komalavalli;Cheng, Yongqiang
• 通讯作者: Cheng, Yongqiang

Magnetic anisotropy of two tetrahedral Co( ii )-halide complexes with triphenylphosphine ligands

两个四面体Co(ii)卤化物与三苯基膦配体的磁各向异性

• DOI: 10.1039/d2dt00121g
• 发表时间: 2022
• 期刊: Dalton Transactions
• 影响因子: 4
• 作者: Lv, Wei;Cui, Hui-Hui;Chen, Lei;Zhang, Yi-Quan;Chen, Xue-Tai;Wang, Zhenxing;Ouyang, Zhong-Wen;Xue, Zi-Ling
• 通讯作者: Xue, Zi-Ling