The dynamics of electron solvation at metal/molecule interfaces is studied by applying multiscale model using the framework of the embedded Density Functional Theory (e-DFT) [1-4]. In this approach the interaction of the electron with its environment is calculated at the electronic structure level via the orbital-free embedding potential [4]. We demonstrate that this strategy allows for simulations of hundreds of atoms at picosecond timescales, which are required to study electron solvation at metal/molecule interfaces [5,6]. The influence of local environment on localization and long-time dynamics of excess electrons is discussed. [1] J. W. Kaminski and T. F. Miller, III, in preparation[2] J. D. Goodpaster, T. A. Barnes, and T. F. Milller, III, J. Chem. Phys., 134, 164108 (2011)[3] J. D. Goodpaster, N. Ananth, F. R. Manby, and T. F. Milller, III, J. Chem. Phys., 133, 084103 (2010)[4] T. A. Wesolowski and A. Warshel, J. Chem. Phys, 97, 8050 (1993)[5] A. D. Miller, I. Bezel, K. J. Gaffney, S. Garrett-Roe, S. H. Liu, P. Szymanski and C. B. Harris, Science, 297, 1163 (2002)[6] C. Gahl, U. Bovensiepen, C. Frischkorn and M. Wolf, Phys. Rev. Lett., 89, 107402 (2002)

Dynamics of electron solvation at molecule/metal interfaces

243rd National Meeting (2012)

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