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Evaluation of the external reorganization energy of polyacenes
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McMahon, David Paul and Troisi, Alessandro (2010) Evaluation of the external reorganization energy of polyacenes. Journal of Physical Chemistry Letters, Vol.1 (No.6). pp. 941-946. doi:10.1021/jz1001049 ISSN 1948-7185.
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Official URL: http://dx.doi.org/10.1021/jz1001049
Abstract
The external reorganization energy for hole transport in naphthalene, anthracene, tetracene, pentacene, and rubrene is computed using a polarizable force field. The importance of this very small contribution to the Hamiltonian of the Molecular crystal in the context of charge transport modeling is discussed. The effect of the force field parameters and the size of the model system on the computed reorganization energy is analyzed. The results are rationalized with a simple model which clarifies the fundamental differences between the external reorganization energy in the solid and liquid phases.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Electron Transport, Molecular crystals, Organic semiconductors, Charge transfer, Pentacene | ||||
Journal or Publication Title: | Journal of Physical Chemistry Letters | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 1948-7185 | ||||
Official Date: | 18 March 2010 | ||||
Dates: |
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Volume: | Vol.1 | ||||
Number: | No.6 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 941-946 | ||||
DOI: | 10.1021/jz1001049 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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