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Chlorination−Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits

Solares, Santiago D. and Yu, Hongbin and Webb, Lauren J. and Lewis, Nathan S. and Heath, James R. and Goddard, William A., III (2006) Chlorination−Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits. Journal of the American Chemical Society, 128 (12). pp. 3850-3851. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170512-133830648

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Abstract

Recently, we reported STM images of the methylated Si(111) surface [prepared through chlorination−alkylation of the Si(111)−H surface] taken at 4.7 K, indicating that the torsion angle of the methyl group with respect to the subsurface silicon layer is φ = 23 ± 3°. Repulsions between H atoms in adjacent methyl groups are minimized at 30°, while repulsions between H atoms and second layer Si atoms are minimized at 60°. The experimental result of 23° is surprising because it suggests a tendency of the methyl group toward the eclipsed configuration (0°) rather than staggered (60°). In contrast, extensive fully periodic quantum mechanical Density Functional Theory studies of this surface give an equilibrium torsion angle of 37.5°, indicating a tendency toward the staggered configuration. This discrepancy can be resolved by showing that the CH_3 on the step edges and etch pits interacts repulsively with the CH_3 on the surface terraces unless a stacking fault is introduced between the first and second silicon layers of the Si(111)−CH_3 surface terraces. We propose that this could occur during the chlorination−alkylation of the Si(111)−H surface. This stacking fault model predicted φ = 22.5° measured with respect to the bulk (corresponding to φ = 37.5° with respect to the second layer Si atoms). This model can be tested by measuring the orientation of the CH_3 within the etch pits, which should have φ = 37.5°, or by making a surface without etch pits, which should have φ = 37.5°.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ja055408gDOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja055408gPublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/ja055408gPublisherSupporting Information
ORCID:
AuthorORCID
Lewis, Nathan S.0000-0001-5245-0538
Heath, James R.0000-0001-5356-4385
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2006 American Chemical Society. Received 15 August 2005. Published online 4 March 2006. Published in print 1 March 2006. Support for S.D.S. and W.A.G. was provided by NSF-CCF-05204490 and by the Microelectronics Advanced Research Corporation (MARCO) and its Focus Center on Function Engineered NanoArchitectonics (FENA). Support for L.J.W. and N.S.L. was provided by NSF-CHE-0213589. Support for H.Y. and J.R.H. was provided by the DOE and NSF-CCF-05204490.
Funders:
Funding AgencyGrant Number
NSFCCF-05204490
Microelectronics Advanced Research Corporation (MARCO)UNSPECIFIED
Focus Center on Function Engineered NanoArchitectonics (FENA)UNSPECIFIED
NSFCHE-0213589
Department of Energy (DOE)UNSPECIFIED
NSFCCF-05204490
Issue or Number:12
Record Number:CaltechAUTHORS:20170512-133830648
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170512-133830648
Official Citation:Chlorination−Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits Santiago D. Solares, Hongbin Yu, Lauren J. Webb, Nathan S. Lewis, James R. Heath, and William A. Goddard, III Journal of the American Chemical Society 2006 128 (12), 3850-3851 DOI: 10.1021/ja055408g
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77424
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:12 May 2017 23:10
Last Modified:03 Oct 2019 17:57

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