Effect of Polarization on the Mobility of C60: A Kinetic Monte Carlo Study

作者: Riccardo Volpi , Sathish Kottravel , Morten Steen Nørby , Sven Stafström , Mathieu Linares

DOI: 10.1021/ACS.JCTC.5B00975

关键词:

摘要: 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 …

参考文章(48)
Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl, GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation Journal of Chemical Theory and Computation. ,vol. 4, pp. 435- 447 ,(2008) , 10.1021/CT700301Q
Michael C. Zerner, Gilda H. Loew, Robert F. Kirchner, Ulrich T. Mueller-Westerhoff, An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene Journal of the American Chemical Society. ,vol. 102, pp. 589- 599 ,(1980) , 10.1021/JA00522A025
Shuichi Nosé, M.L. Klein, Constant pressure molecular dynamics for molecular systems Molecular Physics. ,vol. 50, pp. 1055- 1076 ,(1983) , 10.1080/00268978300102851
H.J.C. Berendsen, D. van der Spoel, R. van Drunen, GROMACS: A message-passing parallel molecular dynamics implementation Computer Physics Communications. ,vol. 91, pp. 43- 56 ,(1995) , 10.1016/0010-4655(95)00042-E
Victor Rühle, Alexander Lukyanov, Falk May, Manuel Schrader, Thorsten Vehoff, James Kirkpatrick, Björn Baumeier, Denis Andrienko, Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors. Journal of Chemical Theory and Computation. ,vol. 7, pp. 3335- 3345 ,(2011) , 10.1021/CT200388S
William G. Hoover, Canonical dynamics: Equilibrium phase-space distributions Physical Review A. ,vol. 31, pp. 1695- 1697 ,(1985) , 10.1103/PHYSREVA.31.1695
Riccardo Volpi, Sven Stafström, Mathieu Linares, Transition fields in organic materials: from percolation to inverted Marcus regime. A consistent Monte Carlo simulation in disordered PPV. Journal of Chemical Physics. ,vol. 142, pp. 094503- 094503 ,(2015) , 10.1063/1.4913733
R. A. Marcus, On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I The Journal of Chemical Physics. ,vol. 24, pp. 966- 978 ,(1956) , 10.1063/1.1742723
Claudia Steffen, Klaus Thomas, Uwe Huniar, Arnim Hellweg, Oliver Rubner, Alexander Schroer, TmoleX-A graphical user interface for TURBOMOLE Journal of Computational Chemistry. ,vol. 31, pp. n/a- n/a ,(2010) , 10.1002/JCC.21576