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• W2321373790 abstract "We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on an inorganic ZnO (1010) surface by means of all-atom molecular dynamics computer simulations. We find strongly anisotropic diffusion processes in which the diffusive motion along the polar [0001] direction of the surface is many orders of magnitude slower at relevant experimental temperatures than in the perpendicular direction. The observation can be rationalized by the underlying charge pattern of the electrostatically heterogeneous surface, which imposes direction-dependent energy barriers to the motion of the molecule. Furthermore, the diffusive behavior is found to be normal and Arrhenius-like, governed by thermally activated energy barrier crossings. The detailed analysis of the underlying potential energy landscape shows, however, that in general the activation barriers cannot be estimated from idealized zero-temperature trajectories but must include the conformational and positional..." @default.
• W2321373790 created "2016-06-24" @default.
• W2321373790 creator A5020688943 @default.
• W2321373790 creator A5070790975 @default.
• W2321373790 date "2014-11-04" @default.
• W2321373790 modified "2023-09-24" @default.
• W2321373790 title "Anisotropic Electrostatic Friction of para-Sexiphenyl on the ZnO (101̅0) Surface" @default.
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• W2321373790 doi "https://doi.org/10.1021/jp507776h" @default.
• W2321373790 hasPublicationYear "2014" @default.
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