Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010071" target="_blank" >RIV/61388955:_____/01:54010071 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface.
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry. B
ISSN
1089-5647
e-ISSN
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Volume of the periodical
105
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
4031-4038
UT code for WoS article
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EID of the result in the Scopus database
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