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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

  • DOI - Digital Object Identifier

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

  • Czech description

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

Result continuities

  • Project

  • 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

  • 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

  • EID of the result in the Scopus database