| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417424 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
Abstract
The adsorption sites and structure of methanethiol as radical on GaAs(100) reconstructed surface was studied. The new parameterized PM6 semiempirical methodology was used. The radical molecule results in a stable on Top configuration, binding covalently to As atom on the GaAs surface. The S-As bond length optimized was 2.32Â Ã
. The bond order S-C tends to decrease when the molecule is adsorpted on the surface.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Marcia Saavedra, Antonio Buljan, Miguel Muñoz,