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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F01%3A54010071%21RIV%2F2003%2FAV0%2FA54003%2FN
rdf:type
n12:Vysledek skos:Concept
dcterms: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. 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.
dcterms:title
Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface. Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface.
skos:prefLabel
Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface. Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface.
skos:notation
RIV/61388955:_____/01:54010071!RIV/2003/AV0/A54003/N
n4:strany
4031;4038
n4:aktivita
n8:Z
n4:aktivity
Z(AV0Z4040901)
n4:cisloPeriodika
18
n4:dodaniDat
n11:2003
n4:domaciTvurceVysledku
n6:1747681
n4:druhVysledku
n5:J
n4:duvernostUdaju
n10:S
n4:entitaPredkladatele
n14:predkladatel
n4:idSjednocenehoVysledku
676222
n4:idVysledku
RIV/61388955:_____/01:54010071
n4:jazykVysledku
n17:eng
n4:klicovaSlova
silicon; - surface; - hydrogen
n4:klicoveSlovo
n7:-%20hydrogen n7:-%20surface n7:silicon
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[F729D843B851]
n4:nazevZdroje
Journal of Physical Chemistry. B
n4:obor
n13:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
4
n4:pocetUcastnikuAkce
0
n4:pocetZahranicnichUcastnikuAkce
0
n4:rokUplatneniVysledku
n11:2001
n4:svazekPeriodika
105
n4:tvurceVysledku
Phung, T. Nachtigall, Petr Steckel, J. A. Jordan, K. D.
n4:zamer
n15:AV0Z4040901
s:issn
1089-5647
s:numberOfPages
8