Phys. Rev. Lett. 58, 2766–2769 (1987)Rebonding effects in separation and surface-diffusion barrier energies of an adatom pairReceived 16 March 1987; published in the issue dated 29 June 1987 For Al adatom pairs on Al(100), first-principles calculations imply a small separation energy of 0.07 eV, resulting from Al-surface rebonding as adatom-adatom bonds break. Calculated barriers for Al-pair and single-Al diffusion are 0.66 and 0.80 eV. The pair barrier is lower because pairs reside farther above surfaces, where potential corrugation is weaker, and because an Al surmounting a barrier gains energy from its partner, whose bond to the surface strengthens. © 1987 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.58.2766
DOI:
10.1103/PhysRevLett.58.2766
PACS:
68.35.Fx, 68.35.Bs, 68.35.Ja
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