Phys. Rev. Lett. 79, 5078–5081 (1997)Theory of Adsorption and Desorption of H2 Molecules on the Si(111)- (7×7) surfaceReceived 24 July 1997; published in the issue dated 22 December 1997 The physics of adsorption and desorption of H2 molecules on the Si(111)- (7×7) surface is investigated through first-principles density functional theory calculations. The calculated adsorption and desorption energy barriers are 0.8 and 2.4 eV, respectively. The process of adatom backbond breaking is identified as the fundamental microscopic mechanism determining the adsorption energy barrier and the kinetic energy of the desorbed H2 molecule. These results shed light on controversial experimental findings for this classic surface–molecule system. © 1997 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.79.5078
DOI:
10.1103/PhysRevLett.79.5078
PACS:
82.65.My, 68.35.Bs, 71.10.-w, 73.20.At
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