TY - JOUR
T1 - Energy density analysis of cluster size dependence of surface-molecule interactions
T2 - H2, C2H2, C2H 4, and CO adsorption onto Si(100)-(2×1) surface
AU - Nakai, Hiromi
AU - Katouda, Michio
AU - Kawamura, Yoshiumi
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2004/9/8
Y1 - 2004/9/8
N2 - The adsorption of H2, C2H2, C 2H4 and CO molecule onto a Si(100)-(2×1) surface was studied. The surface-molecule interactions for different cluster size were examined by the energy density analysis (EDA). It was found that at least a Si21H20 cluster was necessary to treat the surface-molecule interaction with chemical accuracy in the cases of H 2, C2H2, C2H4 and CO absorption onto the Si(100)-(2×1) surface. The applicability and reproducibility of the EDA technique in cis, trans-enol isomerization, proton transfer reactions and internal methyl rotations was also reported.
AB - The adsorption of H2, C2H2, C 2H4 and CO molecule onto a Si(100)-(2×1) surface was studied. The surface-molecule interactions for different cluster size were examined by the energy density analysis (EDA). It was found that at least a Si21H20 cluster was necessary to treat the surface-molecule interaction with chemical accuracy in the cases of H 2, C2H2, C2H4 and CO absorption onto the Si(100)-(2×1) surface. The applicability and reproducibility of the EDA technique in cis, trans-enol isomerization, proton transfer reactions and internal methyl rotations was also reported.
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U2 - 10.1063/1.1781121
DO - 10.1063/1.1781121
M3 - Article
C2 - 15332925
AN - SCOPUS:4544294834
SN - 0021-9606
VL - 121
SP - 4893
EP - 4900
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
ER -