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

CNIC：美国-法国-以色列计划访问电子和激子从分子到纳米尺度的转移理论实验合作

• 批准号: 1404739
• 负责人: Michele Pavanello
• 金额: $ 4.87万
• 依托单位: Rutgers University Newark
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1404739&HistoricalAwards=false
• 关键词: CNIC; US; France; Israel; Planning

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.

技术描述这催化新的国际合作(CNIC)：美国-法国-以色列计划对电子和激子从分子到纳米尺度转移的理论-实验合作的访问将启动与法国奥赛分子科学研究所的Damien Riedel教授和以色列Be‘er Sheva内盖夫本古里安大学的Iris Vsoly-Fisher博士的两个新的合作。PI的目标是向化学理论、模型和计算方法计划(CTMC)提交NSF职业生涯的后续提案，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实验室进行外访。法国的初步数据收集和研究规划活动将涉及对沉积在表面上的单一供体-受体对进行低温超高真空扫描隧道显微镜测量。以色列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膜进行开尔文扫描探针显微镜。需要收集初步数据，以建立合作研究的概念验证。一旦合作开始，就将建立一个强大的研究计划，了解影响分子和纳米系统中电荷传输的潜在相互作用。PI的愿景是通过观察两个不同的长度尺度来实现这一点：分子/原子尺度(与Riedel教授合作)和纳米尺度(与Vsoly-Fisher博士合作)。PI将从合作中受益，因为它们将提供系统和材料中电荷转移事件的测量，PI随后将使用他的新型量子化学分子/周期DFT代码进行模拟。由于PI是一位理论化学家，他的研究重点是电子结构方法的发展，与实验小组的密切互动对于他解决实际的化学问题是必不可少的。这些合作将为PI提供关于潜在物理以及实验限制的宝贵见解，以便能够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强烈的影响，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。国际访问以及与法国和以色列实验小组的密切联系将指导PI了解电荷从给体转移到受体分子时，以及有机自组装单层和多层膜与金属氧化物表面之间最相关的相互作用和时间尺度。对这些相互作用的理解仍然是一个悬而未决的问题，部分原因是没有从头算的方法可以接近现实的模型系统大小。拟议的协作将开始努力填补这一空白。由此产生的知识将是国际和平协会电子结构理论方法发展议程的重要组成部分，该议程将在后续职业提案中提出。此外，CNIC的这项建议非常重视对一名研究生和一名本科生的培训，为他们提供出国旅行的机会，并在合作者的实验室度过一个夏天进行学术研究。