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Published April 27, 2006 | Supplemental Material
Journal Article Open

Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH_3 Surface

Abstract

The surface structure, strain energy, and charge profile of the methoxylated Si(111) surface, Si(111)−OCH_3, has been studied using quantum mechanics, and the results are compared to those obtained previously for Si(111)−CH_3 and Si(111)−C_2H_5. The calculations indicate that 100% coverage is feasible for Si(111)−OCH_3 (similar to the methylated surface), as compared to only ∼80% coverage for the ethylated surface. These differences can be understood in terms of nearest-neighbor steric and electrostatic interactions. Enthalpy and free energy calculations indicate that the formation of the Si(111)−OCH_3 surface from Si(111)−H and methanol is favorable at 300 K. The calculations have also indicated the conditions under which stacking faults can emerge on Si(111)−OCH_3, and such conditions are contrasted with the behavior of Si(111)−CH_3 and Si(111)−CH_2CH_3 surfaces, for which stacking faults are calculated to be energetically feasible when etch pits with sufficiently long edges are present on the surface.

Additional Information

© 2006 American Chemical Society. Received 23 November 2005. Published online 1 April 2006. Published in print 1 April 2006. S.D.S. and W.A.G. received support from the Microelectronics Advanced Research Corporation (MARCO) and its Focus Center on Function Engineered Nano Architectonics (FENA). N.S.L. and D.J.M. acknowledge the NSF, grant CHE-0213589. D.J.M. also thanks the Link Foundation for a fellowship.

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August 19, 2023
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