TY - JOUR
T1 - Theoretical study of the hydrogen relay dissociation of water molecules on Si(001) surfaces
AU - Akagi, K.
AU - Tsukada, M.
N1 - Funding Information:
The original code used in this work was mainly assembled by J. Yamauchi et al. [13] . The numerical calculations were done on SX4 system supported by the New Program Project of the Ministry of Education and Culture, and in the Supercomputer Center of Tohoku University. This work was supported in part by a Grant-in-Aid from the Ministry of Education, Science and Culture. I (K. Akagi) also acknowledge the Japan Society for the Promotion of Science for a fellowship.
PY - 1999/9/10
Y1 - 1999/9/10
N2 - Important features of the dissociative adsorption of water molecules on a Si(001) clean surface are clarified by first-principles density functional calculations. It is elucidated that the dissociation reactivity is more enhanced when the water molecule interacts with the surface not as a single molecule but as clusters. The mechanism of the dissociation is analyzed by the frontier orbital theory. The dissociation as a water dimer is found to be reasonable in terms of 'phase' and 'overlap' of the orbitals as well as the 'gap of energy levels'. The adsorption features are also investigated on Si(001) surfaces which are partially modified by the water fragments such as -OH and -H. It is found that the dissociation reactivity as a water dimer on a certain modified surface becomes higher than that on a clean surface. This provides a clue to the explanation of the experimental results that the surface regions covered with Si-OH and Si-H species form two-dimensional island structures.
AB - Important features of the dissociative adsorption of water molecules on a Si(001) clean surface are clarified by first-principles density functional calculations. It is elucidated that the dissociation reactivity is more enhanced when the water molecule interacts with the surface not as a single molecule but as clusters. The mechanism of the dissociation is analyzed by the frontier orbital theory. The dissociation as a water dimer is found to be reasonable in terms of 'phase' and 'overlap' of the orbitals as well as the 'gap of energy levels'. The adsorption features are also investigated on Si(001) surfaces which are partially modified by the water fragments such as -OH and -H. It is found that the dissociation reactivity as a water dimer on a certain modified surface becomes higher than that on a clean surface. This provides a clue to the explanation of the experimental results that the surface regions covered with Si-OH and Si-H species form two-dimensional island structures.
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U2 - 10.1016/S0039-6028(99)00538-5
DO - 10.1016/S0039-6028(99)00538-5
M3 - Conference article
AN - SCOPUS:0033319287
SN - 0039-6028
VL - 438
SP - 9
EP - 17
JO - Surface Science
JF - Surface Science
IS - 1-3
T2 - Proceedings of the 1998 International Symposium on Surface and Interface: Properties of Different Symmetry Crossing 98 (ISSI PDSC-98)
Y2 - 19 November 1998 through 21 November 1998
ER -