CNIC: US-France-Israel Planning Visit for a Theory-Experiment Collaboration on Electron and Exciton Transfer from Molecular to Nanoscale

技术咨询这一催化新的国际合作（CNIC）：美国-法国-以色列计划访问的理论-实验合作电子和激子转移从分子到纳米尺度将启动两个新的合作与教授达米恩Riedel的科学研究所分子d 'Orsay，奥赛，法国和博士. Iris Visoly-Fisher的本古里安大学的内盖夫，贝尔舍瓦，以色列. PI的目标是向化学理论，模型和计算方法计划（CTMC）提交后续NSF-CAREER提案，以继续资助CNIC发起的研究。CNIC的资金将用于PI和他的两名学生在国际合作者的实验室进行外访。在法国进行的初步数据收集和研究规划活动将涉及沉积在表面上的单个施主-受主对的低温超高真空STM测量。在以色列开展的活动将涉及对半导体金属氧化物表面上自组装的单层和多层进行开尔文扫描探针显微镜检查，需要收集初步数据，以确定合作研究的概念验证。一旦合作开始，将建立一个强有力的研究计划，了解影响分子和纳米系统电荷传输的潜在相互作用。PI的愿景是通过观察两种不同的长度尺度来实现这一目标：分子/原子尺度（与Riedel教授合作）和纳米尺度（与Visoly-Fisher博士合作）。PI将受益于合作，因为他们将提供系统和材料中电荷转移事件的测量，PI随后将用他的新量子化学分子/周期DFT代码模拟。由于PI是一位理论化学家，其研究重点是电子结构方法的发展，因此与实验组的密切互动对他解决真实的化学问题至关重要。这些合作将为PI提供有关基础物理学和实验限制的宝贵见解，以便可以实现对实验数据的成熟分析和化学软件的特别开发。PI将在国际合作的帮助下开发的子系统DFT方法将对量子化学产生重大影响，因为它将为确定凝聚相中的电荷和核动力学提供可靠且计算成本低廉的第一原理方法。更广泛的知识基础知识将通过启动两个新的国际合作产生。国际访问以及与法国和以色列实验组的密切联系将指导PI了解电荷从供体转移到受体分子时，以及有机自组装单层和多层与金属氧化物表面之间最相关的相互作用和时间尺度。理解这些相互作用仍然是一个悬而未决的问题，部分原因是没有从头算方法，可以接近现实的模型系统的大小。拟议的合作将启动填补这一空白的努力。由此产生的知识将成为PI电子结构理论方法发展议程的重要组成部分，该议程将在后续的CAREER提案中提出。此外，CNIC的这一建议非常重视培训一名研究生和一名本科生，为他们提供国际旅行的机会，并在合作者的实验室进行学术研究。

Technical descriptionThis Catalyzing New International Collaborations(CNIC):US-France-Israel Planning Visit for a Theory-Experiment Collaboration on Electron and Exciton Transfer from Molecular to Nanoscale will initiate two new collaborations with Prof. Damien Riedel of the Institut des Sciences Moleculaires d'Orsay,Orsay,France and with Dr. Iris Visoly-Fisher of Ben Gurion University of the Negev,Be'er Sheva,Israel. The PI's goal is to submit a follow-on NSF-CAREER proposal to the Chemical Theory, Models and Computational Methods program (CTMC)for continued funding of the research initiated under CNIC. The CNIC funding will be used to carry outvisits by the PI and two of his students at the international collaborators' laboratories. Initial data gathering and research planning activities in France will involve low-temperature Ultra-High Vacuum STM measurements of single donor-acceptor pairs deposited on surfaces. The activities in Israel will involve carrying out Kelvin scan probe microscopy of self-assembled mono- and multilayers on semiconducting metal oxide surfaces.Gathering of preliminary data is needed for establishing a proof-of-concept of the collaborativeresearch. Once the collaborations are started, a strong research program on the understanding ofthe underlying interactions influencing charge transport in molecular and nanoscale systemswill be established. The PI's vision is to approach this by looking at two different lengthsscales: the molecular/atomic scale (with Prof. Riedel) and the nanoscale (with Dr. Visoly-Fisher). The PI will benefit from the collaborations because they will provide measurements of charge transfer events in systems and materials that the PI will subsequently simulate with his novel quantum-chemistry molecular/periodic DFT codes. As the PI is a theoretical chemist whose research focuses on electronic structure methods development, a close interaction with experimental groups is essential for him to attack real chemical problems. These collaborations will provide the PI with invaluable insight regarding the underlying physics as well as the experimental limitations so that a mature analysis of the experimental data and an ad-hoc development of chemistry software can be achieved. The subsystem DFT method that the PI will develop helped by the international collaborations will have a strong impact on quantum-chemistry, as it will provide a reliable and computationally inexpensive first-principles method for determining charge and nuclear dynamics in the condensed phase.Broader descriptionFundamental knowledge will be generated by starting two new international collaborations. The international visits and the close contact with the experimental groups in France and Israel will guide the PI in understanding the most relevant interactions and timescales when a charge is transferred from a donor to an acceptor molecule, and between an organic self-assembled mono- and multilayer and a metal oxide surface. Understanding of these interactions is still an open problem, partly because there are no ab-initio methods that can approach realistic model system sizes. The proposed collaboration will initiate efforts to fill this gap. The resulting knowledge will be an important ingredient for the PI's electronic structure theoretical method development agenda that will be presented in the follow-up CAREER proposal. In addition, this CNIC proposal places a substantial emphasis on training of one graduate and one undergraduate student by offering them the opportunity to travel internationally and spend a summer carrying out academic research at the collaborators' laboratory.