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Title: A Simple Index for Characterizing Charge Transport in Molecular Materials

Authors:
 [1];  [1];  [2];  [1]
  1. Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States
  2. Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Argonne-Northwestern Solar Energy Research Center (ANSER)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1386530
DOE Contract Number:
SC0001059
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry Letters; Journal Volume: 6; Journal Issue: 6; Related Information: ANSER partners with Northwestern University (lead); Argonne National Laboratory; University of Chicago; University of Illinois, Urbana-Champaign; Yale University
Country of Publication:
United States
Language:
English
Subject:
catalysis (homogeneous), catalysis (heterogeneous), solar (photovoltaic), solar (fuels), photosynthesis (natural and artificial), bio-inspired, hydrogen and fuel cells, electrodes - solar, defects, charge transport, spin dynamics, membrane, materials and chemistry by design, optics, synthesis (novel materials), synthesis (self-assembly)

Citation Formats

Jackson, Nicholas E., Savoie, Brett M., Chen, Lin X., and Ratner, Mark A. A Simple Index for Characterizing Charge Transport in Molecular Materials. United States: N. p., 2015. Web. doi:10.1021/acs.jpclett.5b00135.
Jackson, Nicholas E., Savoie, Brett M., Chen, Lin X., & Ratner, Mark A. A Simple Index for Characterizing Charge Transport in Molecular Materials. United States. doi:10.1021/acs.jpclett.5b00135.
Jackson, Nicholas E., Savoie, Brett M., Chen, Lin X., and Ratner, Mark A. Fri . "A Simple Index for Characterizing Charge Transport in Molecular Materials". United States. doi:10.1021/acs.jpclett.5b00135.
@article{osti_1386530,
title = {A Simple Index for Characterizing Charge Transport in Molecular Materials},
author = {Jackson, Nicholas E. and Savoie, Brett M. and Chen, Lin X. and Ratner, Mark A.},
abstractNote = {},
doi = {10.1021/acs.jpclett.5b00135},
journal = {Journal of Physical Chemistry Letters},
number = 6,
volume = 6,
place = {United States},
year = {Fri Mar 06 00:00:00 EST 2015},
month = {Fri Mar 06 00:00:00 EST 2015}
}
  • A description of the charge exchange between energetic diatomic molecular ions and metal surfaces is presented, which includes in a semiclassical way the coupling between the available exit channels. Explicit results for resonant electron capture during the scattering of H/sub 2/ /sup +/ from Al(110) are given. For low incident energies, capture to both the X-italic /sup 1/..sigma../sub g//sup +/ and b-italic /sup 3/..sigma../sub u//sup +/ states occurs on the incident portion of the trajectory. Capture to the singlet state predominates for molecule-axis orientations nearly parallel to the surface, and to the triplet state for near-normal orientations. The axis-orientation dependencemore » of the triplet occupation probability and the dissociation-fragment relative kinetic-energy distribution are calculated, as is the vibrational population distribution of the singlet ground state.« less
  • A simple two-state molecular theory for calculating the cross section for the photon-assisted charge-exchange collision process A/sup +/+B+h..nu -->..A*+B/sup +/ is described. The semiclassical impact-parameter method is applied to such collisions and for simplicity the nuclear trajectory is assumed to be rectilinear. Ignoring the Stark broadening and trajectory distortion of the molecular levels the exact solution of the resulting coupled charge-transfer equations is obtained. A simple model of the required molecular transition moment is discussed and applied to obtain numerical results. The cross section, averaged over the molecular orientation, as a function of the applied field intensity and relative nuclearmore » translational energy is determined. Using parameters characteristic of an atomic system the cross sections for photon-assisted charge transfer are presented for intensities of 10/sup 9/--10/sup 11/ W cm/sup -2/ and relative nuclear energies varying from 10 to 1000 eV. Our results demonstrate that considerable enhancement of the charge-exchange cross section may be possible with the moderate field intensities presently available. 148 (AIP)« less