"Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface."@en . . "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."@en . "Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface." . "18" . . . . . "Phung, T." . "Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface."@en . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Nachtigall, Petr" . . . "Journal of Physical Chemistry. B" . "4031;4038" . . . . . . "105" . "Concerted Use of Slab and Cluster Models in an ab initio Study of Hydrogen Desorption from the Si(100) Surface." . "676222" . "silicon; - surface; - hydrogen"@en . "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." . . "Steckel, J. A." . "RIV/61388955:_____/01:54010071" . "1089-5647" . "RIV/61388955:_____/01:54010071!RIV/2003/AV0/A54003/N" . "Jordan, K. D." . "[F729D843B851]" . "Z(AV0Z4040901)" . "8"^^ . . "4"^^ . "0"^^ . "0"^^ . "1"^^ . .