Glycine adsorption on silicon (001)
Autor(a) principal: | |
---|---|
Data de Publicação: | 2006 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Physics |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300020 |
Resumo: | In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the dissociative adsorption process of glycine on the silicon surface. Our total energy calculations indicate that the chemisorption of the molecule is as follow. The gas phase NH2-C2H2-OOH adsorbs molecularly to the electrophilic surface Si atom and then dissociates into NH2-C2H2-OO and H, bonded to the electrophilic and nucleophilic surface silicon dimer atoms respectively, with an energy barrier corresponding to a thermal activation that is smaller than the usual growth temperature, indicating that glycine molecules will be observed in their dissociated states at room temperature. This picture is further support by our calculated vibrational modes for the considered adsorbed species. |
id |
SBF-2_c03410c0835a56bbab715df9a998fb92 |
---|---|
oai_identifier_str |
oai:scielo:S0103-97332006000300020 |
network_acronym_str |
SBF-2 |
network_name_str |
Brazilian Journal of Physics |
repository_id_str |
|
spelling |
Glycine adsorption on silicon (001)Glycine adsorptionSilicon (001)Density functional theoryIn this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the dissociative adsorption process of glycine on the silicon surface. Our total energy calculations indicate that the chemisorption of the molecule is as follow. The gas phase NH2-C2H2-OOH adsorbs molecularly to the electrophilic surface Si atom and then dissociates into NH2-C2H2-OO and H, bonded to the electrophilic and nucleophilic surface silicon dimer atoms respectively, with an energy barrier corresponding to a thermal activation that is smaller than the usual growth temperature, indicating that glycine molecules will be observed in their dissociated states at room temperature. This picture is further support by our calculated vibrational modes for the considered adsorbed species.Sociedade Brasileira de Física2006-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300020Brazilian Journal of Physics v.36 n.2a 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332006000300020info:eu-repo/semantics/openAccessFerraz,A. C.Miotto,R.eng2006-07-06T00:00:00Zoai:scielo:S0103-97332006000300020Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2006-07-06T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
Glycine adsorption on silicon (001) |
title |
Glycine adsorption on silicon (001) |
spellingShingle |
Glycine adsorption on silicon (001) Ferraz,A. C. Glycine adsorption Silicon (001) Density functional theory |
title_short |
Glycine adsorption on silicon (001) |
title_full |
Glycine adsorption on silicon (001) |
title_fullStr |
Glycine adsorption on silicon (001) |
title_full_unstemmed |
Glycine adsorption on silicon (001) |
title_sort |
Glycine adsorption on silicon (001) |
author |
Ferraz,A. C. |
author_facet |
Ferraz,A. C. Miotto,R. |
author_role |
author |
author2 |
Miotto,R. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Ferraz,A. C. Miotto,R. |
dc.subject.por.fl_str_mv |
Glycine adsorption Silicon (001) Density functional theory |
topic |
Glycine adsorption Silicon (001) Density functional theory |
description |
In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the dissociative adsorption process of glycine on the silicon surface. Our total energy calculations indicate that the chemisorption of the molecule is as follow. The gas phase NH2-C2H2-OOH adsorbs molecularly to the electrophilic surface Si atom and then dissociates into NH2-C2H2-OO and H, bonded to the electrophilic and nucleophilic surface silicon dimer atoms respectively, with an energy barrier corresponding to a thermal activation that is smaller than the usual growth temperature, indicating that glycine molecules will be observed in their dissociated states at room temperature. This picture is further support by our calculated vibrational modes for the considered adsorbed species. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-06-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300020 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300020 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332006000300020 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.36 n.2a 2006 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734862691991552 |