PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5

Detalhes bibliográficos
Autor(a) principal: Costa,Marconi B. S.
Data de Publicação: 2016
Outros Autores: Machado,Ana E. de A.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700807
Resumo: The first (β) and second (γ) hyperpolarizabilities of BC5 clusters were investigated through the PM6, PM3, and MNDO-d semiempirical Hamiltonians. The Im2, Imm2, P3m1, and P phases that are pointed out in literature as likely candidates of the BC5 superhard diamondlike real structure were investigated. In this way, the stability analysis of the BC5 clusters was performed. Moreover, insights into the nonlinear mechanisms were obtained via Resonating Valence Bond (RVB) theory. The semiempirical methodology was evaluated in relation to the β and γ hyperpolarizabilities by considering fully characterized nonlinear organic molecules reported in the literature. The high values of the dynamic β and γ hyperpolarizabilities exhibited by the BC5 phases demonstrate that these clusters present potential applications as nonlinear optical media.
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spelling PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5BC5 superhard diamondlikenonlinear optical propertiesTDHF methodCPHF techniquesemiempirical calculationsThe first (β) and second (γ) hyperpolarizabilities of BC5 clusters were investigated through the PM6, PM3, and MNDO-d semiempirical Hamiltonians. The Im2, Imm2, P3m1, and P phases that are pointed out in literature as likely candidates of the BC5 superhard diamondlike real structure were investigated. In this way, the stability analysis of the BC5 clusters was performed. Moreover, insights into the nonlinear mechanisms were obtained via Resonating Valence Bond (RVB) theory. The semiempirical methodology was evaluated in relation to the β and γ hyperpolarizabilities by considering fully characterized nonlinear organic molecules reported in the literature. The high values of the dynamic β and γ hyperpolarizabilities exhibited by the BC5 phases demonstrate that these clusters present potential applications as nonlinear optical media.Sociedade Brasileira de Química2016-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700807Química Nova v.39 n.7 2016reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0100-4042.20160094info:eu-repo/semantics/openAccessCosta,Marconi B. S.Machado,Ana E. de A.por2016-09-15T00:00:00Zoai:scielo:S0100-40422016000700807Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2016-09-15T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
title PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
spellingShingle PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
Costa,Marconi B. S.
BC5 superhard diamondlike
nonlinear optical properties
TDHF method
CPHF technique
semiempirical calculations
title_short PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
title_full PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
title_fullStr PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
title_full_unstemmed PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
title_sort PROPRIEDADES ÓPTICAS NÃO LINEARES DE CLUSTERS DO BC5
author Costa,Marconi B. S.
author_facet Costa,Marconi B. S.
Machado,Ana E. de A.
author_role author
author2 Machado,Ana E. de A.
author2_role author
dc.contributor.author.fl_str_mv Costa,Marconi B. S.
Machado,Ana E. de A.
dc.subject.por.fl_str_mv BC5 superhard diamondlike
nonlinear optical properties
TDHF method
CPHF technique
semiempirical calculations
topic BC5 superhard diamondlike
nonlinear optical properties
TDHF method
CPHF technique
semiempirical calculations
description The first (β) and second (γ) hyperpolarizabilities of BC5 clusters were investigated through the PM6, PM3, and MNDO-d semiempirical Hamiltonians. The Im2, Imm2, P3m1, and P phases that are pointed out in literature as likely candidates of the BC5 superhard diamondlike real structure were investigated. In this way, the stability analysis of the BC5 clusters was performed. Moreover, insights into the nonlinear mechanisms were obtained via Resonating Valence Bond (RVB) theory. The semiempirical methodology was evaluated in relation to the β and γ hyperpolarizabilities by considering fully characterized nonlinear organic molecules reported in the literature. The high values of the dynamic β and γ hyperpolarizabilities exhibited by the BC5 phases demonstrate that these clusters present potential applications as nonlinear optical media.
publishDate 2016
dc.date.none.fl_str_mv 2016-08-01
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=S0100-40422016000700807
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700807
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.5935/0100-4042.20160094
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 Química Nova v.39 n.7 2016
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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