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Effect of Polarization on the Mobility of C60: A Kinetic Monte Carlo Study
- Source :
- Volpi, R, Kottravel, S, Nørby, M S, Stafström, S & Linares, M 2016, ' Effect of Polarization on the Mobility of C 60 : A Kinetic Monte Carlo Study ', Journal of Chemical Theory and Computation, vol. 12, no. 2, pp. 812-824 . https://doi.org/10.1021/acs.jctc.5b00975
- Publication Year :
- 2016
- Publisher :
- American Chemical Society (ACS), 2016.
-
Abstract
- We present a study of mobility field and temperature dependence for C60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence.
- Subjects :
- 010304 chemical physics
Chemistry
02 engineering and technology
021001 nanoscience & nanotechnology
Polarization (waves)
01 natural sciences
Molecular physics
Computer Science Applications
Dipole
Single site
0103 physical sciences
Dynamic Monte Carlo method
Molecule
Statistical physics
Kinetic Monte Carlo
Physical and Theoretical Chemistry
0210 nano-technology
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 12
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....d4816debaf45a41b99efc69edd9210a6
- Full Text :
- https://doi.org/10.1021/acs.jctc.5b00975