@article {517,
	title = {Self-diffusion of adatoms on Ni(100) surfaces},
	journal = {Journal of Physics-Condensed Matter},
	volume = {13},
	number = {17},
	year = {2001},
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},
	month = {Apr},
	pages = {L321-L328},
	type = {Letter},
	abstract = {<p>Using ab initio calculations, we fmd that the calculated energy barrier for exchange diffusion of Ni adatoms on Ni(100) surfaces shows a surprisingly large dependence on the size of the surface unit cell. It decreases from 1.39 to 0.78 eV when the cell size changes from (2 x 2) to (6 x 6). This is due to the long-ranged strain field created by the transition state for atomic exchange, which needs a larger cell to relax. The hopping diffusion energy, on the other hand, shows only a very small size effect and remains approximately constant at 0.82-0.86 eV, independently of the cell size. Our results indicate that Ni diffusion on Ni(100) occurs by the exchange mechanism and this is consistent with recent experiments. Previous results obtained using (3 x 3) or (4 x 4) unit cells did not converge sufficiently well to yield correct conclusions.</p>
},
	keywords = {ATOMS, EXCHANGE, METAL-SURFACES, MOLECULAR-DYNAMICS, PT(001), TOTAL-ENERGY CALCULATIONS, TRANSITION, WAVE BASIS-SET},
	isbn = {0953-8984},
	url = {<Go to ISI>://WOS:000168629100001},
	author = {Chang, C. M. and Wei, C. M. and Hafner, J.}
}
