Journal
NATURE PROTOCOLS
Volume 10, Issue 4, Pages 632-642Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/nprot.2015.038
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Funding
- National Basic Research Program of China [2013CB834604]
- National Natural Science Foundation of China [91333116, 21321091]
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This protocol is intended to provide chemists and physicists with a tool for predicting the charge carrier mobilities of pi-stacked systems such as organic semiconductors and the DNA double helix. An experimentally determined crystal structure is required as a starting point. The simulation involves the following operations: (i) searching the crystal structure; (ii) selecting molecular monomers and dimers from the crystal structure; (iii) using density function theory (DFT) calculations to determine electronic coupling for dimers; (iv) using DFT calculations to determine self-reorganization energy of monomers; and (v) using a numerical calculation to determine the charge carrier mobility. For a single crystal structure consisting of medium-sized molecules, this protocol can be completed in similar to 4 h. We have selected two case studies (a rubrene crystal and a DNA segment) as examples of how this procedure can be used.
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