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Computational Study of Excess Electron Mobility in High-Pressure Liquid Benzene
- Source :
- The Journal of Physical Chemistry C. 120:8490-8501
- Publication Year :
- 2016
- Publisher :
- American Chemical Society (ACS), 2016.
-
Abstract
- In recent years, excess electron transfer in organic liquids has attracted increasing interest owing to the emerging class of liquid organic semiconductors. In this study, to achieve a comprehensive understanding of electron conduction in liquids, we investigate hopping electron conduction in liquids from an atomistic viewpoint. High-pressure liquid benzene is chosen as a simple model system. Hopping electron mobility is computed using a combination of molecular dynamics simulations, quantum chemical calculations, and kinetic Monte Carlo methods. The computed electron mobility is in good agreement with the experimental values. Because the amplitude of the intermolecular vibration observed in liquids is larger compared to that in solids, the effect of dynamic disorder on electron mobility is investigated. The time scale of the change in electronic couplings due to the rotation of molecules is comparable to that of the electron residence time at each benzene molecule at the absence of change in the arrangem...
- Subjects :
- Electron mobility
010304 chemical physics
Chemistry
Intermolecular force
Analytical chemistry
Electron
010402 general chemistry
01 natural sciences
0104 chemical sciences
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Organic semiconductor
Electron transfer
Molecular dynamics
General Energy
Chemical physics
0103 physical sciences
Molecule
Kinetic Monte Carlo
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 19327455 and 19327447
- Volume :
- 120
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry C
- Accession number :
- edsair.doi...........affd8086f959664d427523cabd33fe60
- Full Text :
- https://doi.org/10.1021/acs.jpcc.6b01581