Imaging, Manipulation, and Control of Molecular Quantum Systems

在空间和时间上具有可控性和选择性的可视化、断裂和建立单个化学键的能力将极大地推动现代化学科学的发展。彻底描述与分子间作用力相关的弱相互作用仍然具有挑战性。在化学系化学测量和成像计划的支持下，加州大学欧文分校的威尔逊·何教授和吴如谦教授开展了实验室和计算研究，寻求在极低压力下更深入地了解金属表面分子内部和分子之间的化学相互作用。通过使用显微镜获取实验获得的信息，这种显微镜可以提供亚原子精度的分子图像(“itProbe”)，并将其与计算机辅助可视化和模拟方法并行使用，何博士的团队正在探索分子之间的基本相互作用，以及这些弱相互作用如何受到通常会导致热和光等化学性质变化的条件的影响。不仅研究领域从专业角度来看是多样化的，而且项目组致力于培训来自不同背景的广泛的研究人员，包括本科生，重点是招聘女性和代表性不足的学生。通过加州大学欧文分校组织了外联活动，有机会与拉美裔社区合作，特别是南加州服务不足社区的中学生。这项研究的结果有可能通过影响广泛用户的教育资源共享。这项拟议的研究将提供原子和分子之间化学相互作用的直接可视化。将静态和动态性质的实验测量和密度泛函理论计算相结合，可以可视化、操纵和控制分子体系在空间和时间上的量子性质。这些基本理解为实现实际的分子功能提供了机会。拟议研究的结果具有重要的技术意义，包括催化、能量转换、环境管理、分子识别和量子信息处理。这项拟议的研究通过测量和成像依赖于时间的现象来研究化学体系的空间和时间演化。这样，就有可能可视化、操纵和相干地控制分子的性质，从而实现量子功能。此外，拟议的研究用显微镜操纵吸附分子的位置，以构建其他方法无法实现的新型纳米结构，并提供化学的时间演变的真实空间可视化。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。

The ability to visualize, break, and make individual chemical bonds with control and selectivity in space and time would significantly advance modern chemical science. A thorough description of the weak interactions associated with the forces between molecules remains challenging. With support from the Chemical Measurement and Imaging Program in the Division of Chemistry, Professor Wilson Ho and Professor Ruqian Wu at the University of California-Irvine carry out laboratory and computational research that seeks a deeper understanding of chemical interactions within and between molecules on metal surfaces at very low pressures. By taking information gained from experiments using a microscope that can give images of molecules with sub-atom precision ("itProbe") and using it in parallel with computer-aided visualization and simulation methods, Dr. Ho's team is probing the basic interactions between molecules and how those weak interactions are impacted by conditions that typically lead to changes in chemical properties, such as heat and light. Not only is the research area diverse from an expertise point of view, but the project team is dedicated to training of a wide array of researchers from many backgrounds, including undergraduates, with a focus on the recruitment of female and underrepresented students. Outreach activities are organized through the University of California-Irvine, with opportunities to work with Hispanic communities, particularly middle school students in underserved communities in southern California. Results from the research have potential for being shared via educational resources that impact a wide spectrum of users. The proposed research will provide direct visualization of chemical interactions between atoms and molecules. The integration of experimental measurements and density functional theory calculations for static and dynamic properties enables the visualization, manipulation, and control of the quantum properties in space and time of molecular systems. Such basic understandings open up opportunities for the realization of practical molecular functionalities. Results from the proposed research are of technological importance, including catalysis, energy conversion, environmental management, molecular recognition, and quantum information processing. The proposed research addresses the spatial and temporal evolutions of chemical systems by measuring and imaging time-dependent phenomena. In this way, it becomes possible to visualize, manipulate, and coherently control the molecular properties to implement quantum functionalities. Furthermore, the proposed research manipulates the positions of adsorbed molecules with the microscope to enable the construction of novel nanostructures that are not possible by other means and to provide real-space visualization of the temporal evolution of chemistry.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.