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dc.contributor.author
Soria, Federico Ariel
dc.contributor.author
Zhang, Weiwei
dc.contributor.author
Paredes Olivera, Patricia
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Van Duin, Adri. C. T.
dc.contributor.author
Patrito, Eduardo Martin
dc.date.available
2019-10-10T17:49:51Z
dc.date.issued
2018-10
dc.identifier.citation
Soria, Federico Ariel; Zhang, Weiwei; Paredes Olivera, Patricia; Van Duin, Adri. C. T.; Patrito, Eduardo Martin; Si/C/H ReaxFF reactive potential for silicon surfaces grafted with organic molecules; American Chemical Society; Journal of Physical Chemistry C; 122; 41; 10-2018; 23515-23527
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/85546
dc.description.abstract
In this work, we developed Si/C/H ReaxFF force field for the study of the functionalization and decomposition of alkyl monolayers on silicon surface. The parameterization was performed based on the main reactions involved in the decomposition of alkyl layers on small silicon clusters. The decomposition mechanisms observed in the molecular dynamics (MD) simulations were validated by the comparison of ReaxFF energy barriers for the elementary steps of the main mechanisms with density functional theory (DFT) calculations. Activation energy barriers obtained from the MD simulations from Arrhenius plots are in excellent agreement with the values calculated from DFT. The trends in the pre-exponential factor with the alkyl chain length follow the predictions of transition state theory. The results confirm that the main decomposition mechanism of the alkyl chains is the alkene elimination to the gas phase after a β-hydride abstraction by silyl radicals, which are formed in a previous step. The ReaxFF force field was used to comparatively investigate the alkyl surface coverage of Si(111), Si(100)-2 × 1 and "half-flat" Si(100) surfaces as a function of the alkyl chain length, showing good agreement with reported experimental values. Both the DFT and ReaxFF MD calculations predict that decyl monolayers with coverages as high as 0.8 are thermodynamically stable at moderate temperatures.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
REACTIVE POTENTIAL
dc.subject
Si/C/H
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DFT
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REAXX
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Si/C/H ReaxFF reactive potential for silicon surfaces grafted with organic molecules
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-09-30T18:49:52Z
dc.identifier.eissn
1932-7455
dc.journal.volume
122
dc.journal.number
41
dc.journal.pagination
23515-23527
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Soria, Federico Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Zhang, Weiwei. University of Pennsylvania; Estados Unidos
dc.description.fil
Fil: Paredes Olivera, Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Van Duin, Adri. C. T.. State University of Pennsylvania; Estados Unidos
dc.description.fil
Fil: Patrito, Eduardo Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.8b07075
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.8b07075
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