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.

在该项目中，由化学部化学结构、动力学与机理B项目资助，田纳西大学化学系的薛子岭教授正在研究在超高密度数据存储、量子计算等领域具有潜在应用的分子量子材料。此类材料预计将具有比现有存储材料大得多的存储容量，从而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测材料的特性以识别。该项目是跨学科的，涵盖无机、物理和材料化学，它为特殊的学生提供了在国家实验室进行研究的机会，这有助于扩大他们的教育背景和培训。高中生考虑从事科学研究，特别是来自低收入家庭的潜在第一代大学生。慢磁弛豫是分子量子材料相关应用的一个关键特性。目前的研究工作主要集中在设计和研究上。大各向异性化合物的制备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。在该项目中，将使用几种非常规光谱来研究分子量子材料，以回答以下问题。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) 磁峰对中子散射矢量的独特依赖性能否揭示？ INS 可用于探测分子间磁相互作用？ (iii) 远红外 (IR)、拉曼、高场电子顺磁共振 (EPR)、脉冲 EPR 和 INS 的结合使用可以在多大程度上用于研究自旋-声子耦合？（iv）开发有效的量子位（量子位）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预计将成为化学界开发新系统的重要一步。有潜力充当量子计算或相关量子材料应用的量子比特。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力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

Syntheses of Group 5 Amide Amidinates and Their Reactions with Water: Different Reactivities of Nb(V) and Ta(V) Complexes

第 5 族酰胺脒酸盐的合成及其与水的反应：Nb(V) 和 Ta(V) 配合物的不同反应活性

• DOI: 10.1021/acs.inorgchem.2c02365
• 发表时间: 2022-12
• 期刊: Inorganic Chemistry
• 影响因子: 4.6
• 作者: Hand, Adam T.;Lamb, Adam C.;Richmond, Michael G.;Wang, Xiaoping;Steren, Carlos A.;Xue, Zi
• 通讯作者: Xue, Zi

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: 2022-05
• 期刊: Dalton Transactions
• 影响因子: 4
• 作者: Lv, Wei;Cui, Hui;Chen, Lei;Zhang, Yi;Chen, Xue;Wang, Zhenxing;Ouyang, Zhong;Xue, Zi
• 通讯作者: Xue, Zi

Magnetic anisotropies and slow magnetic relaxation of three tetrahedral tetrakis(pseudohalido)–cobalt( ii ) complexes

三四面体四(赝卤)钴( ii )配合物的磁各向异性和慢磁弛豫

• DOI: 10.1039/d1nj01916c
• 发表时间: 2021-09
• 期刊: New Journal of Chemistry
• 影响因子: 3.3
• 作者: Chen, Shu;Lv, Wei;Cui, Hui;Chen, Lei;Zhang, Yi;Chen, Xue;Wang, Zhenxing;Ouyang, Zhong;Yan, Hong;Xue, Zi
• 通讯作者: Xue, Zi

Solution NMR of Transition Metal Complexes. Invited review for the Comprehensive Inorganic Chemistry III, 2022.

过渡金属配合物的溶液核磁共振。

• DOI: 10.1016/b978-0-12-823144-9.00051-0
• 发表时间: 2022-01
• 期刊: Comprehensive Inorganic Chemistry III
• 作者: Xue; Zi
• 通讯作者: Zi

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: 2022-10
• 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;et al
• 通讯作者: et al