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Langmuir. 2008 Dec 2;24(23):13299-305. doi: 10.1021/la8010635.

Structure of thiol self-assembled monolayers commensurate with the GaAs (001) surface.

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  • 1Department of Electrical and Computer Engineering, Centre of Excellence for Information Engineering, Universitt de Sherbrooke, Sherbrooke, Qu├ębec J1K 2R1, Canada.


Observed properties of thiol self-assembled monolayers (SAMs) on GaAs (001) surfaces can be explained by the presence of surface reconstructions, but their exact form is generally unknown. We propose a new approach to modeling the SAM-surface interface based on using alkanethiol dense packing structures as a starting point and adjusting the surface reconstruction to accommodate them. Obtained in such a way, model SAMs adsorb along the trenches in the [110] direction and exhibit a 19 degrees tilt and +/- 45 degrees twist angles, in agreement with available experimental data. The molecules of the SAM bind to both Ga and As, and cover only 50% of the available surface sites. The requirements for the SAM formation process to achieve the proposed structures are discussed.

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