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note
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Energy minimization calculations were performed as follows: The minimum energy spacing between a two-layer thick graphite {0001} surface and a two-layer thick wurtzite CdS nanocrystal was located for various orientations of the CdS nanocrystal on the graphite surface. For each orientation, the energy was calculated as the sum of the pairwise interaction forces integrated from a large separation (10 Å). In all cases, [111] planes of the CdS nanocrystal were constrained to be parallel to the graphite surface. A Lennard-Jones potential parameterized for argon or neon was employed for these calculations; the orientation of the CdS NC corresponding to the global minimum was not sensitive to the parameterization of the potential.
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