Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation

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Description: calculate the energy barrier for the self-diffusion (of a Pt-adatom) on Pt (001): The most stable adsorption site of the adatom is the hollow (h) position. Simple models of the diffusion of the adatom from h to the neighboring h site include two diffusion paths: hollow-top-hollow (hth, eg along [1-10]) or hollow-bridge-hollow (hbh, eg along [100]). A collective jump mechanism involving 2 Pt atoms diffusing along [1-10] is proposed to be the diffusion mechanism with the lowest energy barrier .

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