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

Solares, Santiago D. and Michalak, David J. and Goddard, William A., III and Lewis, Nathan S. (2006) Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH_3 Surface. Journal of Physical Chemistry B, 110 (16). pp. 8171-8175. ISSN 1520-6106. doi:10.1021/jp056796b. https://resolver.caltech.edu/CaltechAUTHORS:20170607-140601075

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp056796bDOIArticle
http://pubs.acs.org/doi/suppl/10.1021/jp056796bPublisherSupporting Information
ORCID:
AuthorORCID
Solares, Santiago D.0000-0003-0895-8160
Michalak, David J.0000-0002-1226-608X
Goddard, William A., III0000-0003-0097-5716
Lewis, Nathan S.0000-0001-5245-0538
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.
Funders:
Funding AgencyGrant Number
Microelectronics Advanced Research Corporation (MARCO)UNSPECIFIED
Center on Functional Engineered NanoArchitectonics (FENA)UNSPECIFIED
NSFCHE-0213589
Link FoundationUNSPECIFIED
Issue or Number:16
DOI:10.1021/jp056796b
Record Number:CaltechAUTHORS:20170607-140601075
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170607-140601075
Official Citation:Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH3 Surface Santiago D. Solares, David J. Michalak, William A. Goddard, III, and Nathan S. Lewis The Journal of Physical Chemistry B 2006 110 (16), 8171-8175 DOI: 10.1021/jp056796b
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78011
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:07 Jun 2017 22:29
Last Modified:15 Nov 2021 17:35

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