Monolayer chemisorption of HCl and Cl 2 on the Si(001)2 × 1 surface
In an earlier paper results were reported for monolayer chemisorption of HCl, Cl 2 and F 2 onto the Si(001) surface. It has now been discovered that the Cl interactions were not treated correctly in these SLAB-MINDO molecular orbital calculations. The main purpose of this Letter is thus to present t...
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Published in | Surface science Vol. 290; no. 1; pp. L662 - L666 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
1993
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Online Access | Get full text |
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Summary: | In an earlier paper results were reported for monolayer chemisorption of HCl, Cl
2 and F
2 onto the Si(001) surface. It has now been discovered that the Cl interactions were not treated correctly in these SLAB-MINDO molecular orbital calculations. The main purpose of this Letter is thus to present the corrected results for both HCl and Cl
2 chemisorption. Dangling bond configurations are now found to represent the lowest energy configurations for both chemisorption processes. This is in contrast to the previously published results in which a bridge site-topology was determined to be the minimum energy structure for Cl
2 chemisorption onto the
Si(001)2 × 1 reconstructed surface. These new results are shown to be in good agreement with self-consistent ab-initio Hartree-Fock cluster calculations, with the first-principles local-density calculations of Kruger and Pollmann, and with experiment. |
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ISSN: | 0039-6028 1879-2758 |
DOI: | 10.1016/0039-6028(93)90576-6 |