Structures and energetics of Si3N2 clusters
Autor(a) principal: | |
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Data de Publicação: | 2001 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532001000100014 |
Resumo: | Mixed clusters of silicon and nitrogen with formula Si3N2 have been investigated at both SCF and MP2 levels of theory. Of eleven stationary points found below 80 kcal/mol, eight correspond to local minima (LM); of these, five are singlet states. Of the triplets, three LM and one transition state (TS) were characterized. The global minimum corresponds to an angular structure with alternating silicon-nitrogen bonds, in contrast with linear ones for other smaller Si/N clusters. A bipyramidal structure 41.0 kcal/mol high in energy can be seen as a natural pattern for tridimensional growing. In general, structures with more SiN bonds are energetically preferred to those in which the SiSi bonds predominate. Attempts to locate TS correlating with the lowest dissociation channels have been unsuccessful due the complex and computationally demanding search. Despite this fact, the thermodynamic stability for structures I, III, IV, and V is guaranteed, being the energy of the lowest channel a lower bound. The atomization energy for the global minimum structure amounts to 420.6 kcal/mol (MP2). |
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Structures and energetics of Si3N2 clusterssilicon nitridesstructureIR spectrastabilityMixed clusters of silicon and nitrogen with formula Si3N2 have been investigated at both SCF and MP2 levels of theory. Of eleven stationary points found below 80 kcal/mol, eight correspond to local minima (LM); of these, five are singlet states. Of the triplets, three LM and one transition state (TS) were characterized. The global minimum corresponds to an angular structure with alternating silicon-nitrogen bonds, in contrast with linear ones for other smaller Si/N clusters. A bipyramidal structure 41.0 kcal/mol high in energy can be seen as a natural pattern for tridimensional growing. In general, structures with more SiN bonds are energetically preferred to those in which the SiSi bonds predominate. Attempts to locate TS correlating with the lowest dissociation channels have been unsuccessful due the complex and computationally demanding search. Despite this fact, the thermodynamic stability for structures I, III, IV, and V is guaranteed, being the energy of the lowest channel a lower bound. The atomization energy for the global minimum structure amounts to 420.6 kcal/mol (MP2).Sociedade Brasileira de Química2001-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532001000100014Journal of the Brazilian Chemical Society v.12 n.1 2001reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532001000100014info:eu-repo/semantics/openAccessUeno,Leonardo T.Ornellas,Fernando R.eng2001-04-19T00:00:00Zoai:scielo:S0103-50532001000100014Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2001-04-19T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Structures and energetics of Si3N2 clusters |
title |
Structures and energetics of Si3N2 clusters |
spellingShingle |
Structures and energetics of Si3N2 clusters Ueno,Leonardo T. silicon nitrides structure IR spectra stability |
title_short |
Structures and energetics of Si3N2 clusters |
title_full |
Structures and energetics of Si3N2 clusters |
title_fullStr |
Structures and energetics of Si3N2 clusters |
title_full_unstemmed |
Structures and energetics of Si3N2 clusters |
title_sort |
Structures and energetics of Si3N2 clusters |
author |
Ueno,Leonardo T. |
author_facet |
Ueno,Leonardo T. Ornellas,Fernando R. |
author_role |
author |
author2 |
Ornellas,Fernando R. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Ueno,Leonardo T. Ornellas,Fernando R. |
dc.subject.por.fl_str_mv |
silicon nitrides structure IR spectra stability |
topic |
silicon nitrides structure IR spectra stability |
description |
Mixed clusters of silicon and nitrogen with formula Si3N2 have been investigated at both SCF and MP2 levels of theory. Of eleven stationary points found below 80 kcal/mol, eight correspond to local minima (LM); of these, five are singlet states. Of the triplets, three LM and one transition state (TS) were characterized. The global minimum corresponds to an angular structure with alternating silicon-nitrogen bonds, in contrast with linear ones for other smaller Si/N clusters. A bipyramidal structure 41.0 kcal/mol high in energy can be seen as a natural pattern for tridimensional growing. In general, structures with more SiN bonds are energetically preferred to those in which the SiSi bonds predominate. Attempts to locate TS correlating with the lowest dissociation channels have been unsuccessful due the complex and computationally demanding search. Despite this fact, the thermodynamic stability for structures I, III, IV, and V is guaranteed, being the energy of the lowest channel a lower bound. The atomization energy for the global minimum structure amounts to 420.6 kcal/mol (MP2). |
publishDate |
2001 |
dc.date.none.fl_str_mv |
2001-01-01 |
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=S0103-50532001000100014 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532001000100014 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532001000100014 |
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 Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.12 n.1 2001 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
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1750318164213760000 |