Controlling adsorbate diffusion on a high-symmetry surface through molecular shape selection
Date
2011
Authors
Huang, D.
Harrowell, P.
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Journal article
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The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 2011; 115(19):9526-9534
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David M. Huang and Peter Harrowell
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Abstract
Using a simple rigid model of a chemisorbed molecule, we explore the relationship between a molecule's shape and its diffusion on a (111) surface of a face-centered-cubic crystal. Anisotropies in the diffusion constant of up to a factor of 15 are found, along with the enhancement of diffusion perpendicular to an applied field and an approximate decoupling of the size of the diffusion barrier from the surface binding energy. The model reproduces experimental measurements of adsorbate diffusion both qualitatively and with reasonable quantitative accuracy yet is simple enough that all possible diffusion pathways can be enumerated with little computational expense. © 2011 American Chemical Society.
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Copyright © 2011 American Chemical Society