Physics – Condensed Matter – Materials Science
Scientific paper
1994-12-08
Physics
Condensed Matter
Materials Science
RevTex file, 11 pages, to appear in Phys. Rev. Lett., Vol. 74 (1995). Figures are not included; to receive a copy of the figur
Scientific paper
10.1103/PhysRevLett.74.952
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy surface of an H_2 molecule in front of a Si(001) surface. If we relax the Si substrate, we find an optimum desorption path with a low (\lesssim 0.3 eV) adsorption energy barrier. While molecules impinging on the surface will mostly be reflected at the larger barrier of some frozen-substrate, molecules adsorbed on the surface can desorb along the low-barrier path.
Pehlke Eckhard
Scheffler Marc
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