Abstract
An analytical model is presented to study the adsorption and migration of atoms/ions on the surface of two-dimensional nanocrystal. An atom/ion interacts with every atom of the two-dimensional nanocrystal through a pairwise potential which can be approximated by the Lennard-Jones (L-J) potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and the two-dimensional nanocrystal is derived. Adsorption energy and adsorption stability of a hydrogen atom are analyzed on three special sites for three kinds of typical crystal surfaces. The interaction potential of the hydrogen atom migrating along specific paths on the surface of three kinds of typical nanocrystals is illustrated and analyzed.
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