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.

技术描述催化新的国际合作（CNIC）：以言：以色列的计划访问访问了从分子到纳米级的电子和激子转移的理论经验合作，将与贝纳斯·斯科莱尔·迪斯特·迪斯特（Ben orsay of Sciules d'Orsay of Sciiens of Visoly of Sciences of Visoly of Science and france and france and france and france and france and france and Iriis fisole of the Molecular to nanscale启动两次新的合作内盖（Negev），以色列Be'er Sheva。 PI的目标是向化学理论，模型和计算方法计划（CTMC）提交一项后续NSF职业提案，以继续对CNIC启动的研究的持续资助。 CNIC资金将在国际合作者的实验室中被PI和他的两名学生携带。法国的最初数据收集和研究计划活动将涉及沉积在表面上的单个供体 - 受体对的低温超高真空测量。以色列的活动将涉及进行半导体金属氧化物表面上的自组装单层和多层的开尔文扫描探针显微镜。进行初步数据需要建立对协作的概念的证据。合作开始后，就建立了对影响分子和纳米级系统中电荷运输的基本相互作用的强大研究计划。 PI的视野是通过查看两个不同的长度尺度来解决此问题：分子/原子量表（Riedel教授）和纳米级（带有Visoly-Fisher博士）。 PI将从合作中受益，因为它们将在系统和材料中提供电荷传输事件的测量，而PI随后将使用其新颖的量子化学分子/周期性DFT代码来模拟这些事件。由于PI是一名理论化学家，其研究重点是电子结构方法的发展，因此与实验组的密切相互作用对他攻击实际的化学问题至关重要。这些合作将为PI提供有关基础物理和实验限制的宝贵见解，以便可以对实验数据进行成熟的分析以及化学软件的临时开发。 PI将开发的子系统DFT方法由国际合作提供了强大的影响，将对量子化学产生强大的影响，因为它将提供一种可靠且计算廉价的第一原则方法，用于确定凝结阶段中的电荷和核动态。BROADERDEFUSTIONFUNDANAMELTAL知识将通过启动两种新的国际协作来产生。国际访问以及与法国和以色列的实验组的密切接触将指导PI了解当电荷从供体转移到受体分子时，以及在有机自组装的单层和多层和金属氧化物表面之间，了解最相关的相互作用和时间表。了解这些相互作用仍然是一个空旷的问题，部分原因是没有AB-Initio方法可以接近现实的模型系统大小。拟议的合作将启动填补这一空白的努力。由此产生的知识将是PI的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建议中提出。此外，这项CNIC提案将非常重视对一名研究生和一名本科生的培训，这使他们有机会在国际上旅行，并在合作者的实验室度过一个夏天进行学术研究。