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

点击翻译按钮获取中文摘要

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.