Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
98 (1993), S. 7466-7470
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Theoretical studies of H2 desorption from a cluster model of the Si(100)–2×1H surface show that the desorption pathway is symmetrical and has a desorption energy barrier of 3.75 eV and a corresponding adsorption energy barrier of 1.15 eV. The proper treatment of electron correlation lowers the desorption energy barrier considerably. The present results suggest that the desorption of two hydrogen atoms from different Si atoms of a surface dimer is not the desorption pathway observed experimentally at activation energies in the range 2.0–2.9 eV.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464685
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