0181160 - UFCH-W 20010071 RIV US eng J - Journal Article
Steckel, J. A. - Phung, T. - Jordan, K. D. - Nachtigall, Petr
Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface.
Journal of Physical Chemistry. B. Roč. 105, č. 18 (2001), s. 4031-4038. ISSN 1089-5647
Institutional research plan: CEZ:AV0Z4040901
Keywords : silicon * surface * hydrogen
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.379, year: 2001

Slab and cluster models are used to study H2 desorption from a single dimer of the Si(100)-2x1 surface. The barrier for H2 desorption, calculated using the Si89H62 cluster model and the Becke3LYP functional, is 64.3 kcal/mol. When this result is corrected for the effects of basis set expansion and vibrational zero-point energy correction, the barrier decreases to about 61.0 kcal/mol, which is only 4.0 kcal/mol greater than the observed desorption barrier.
Permanent Link: http://hdl.handle.net/11104/0077754