Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/3363
Título: | Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
Autor(es): | Correia, Helena M. G. Ramos, Marta M. D. |
Palavras-chave: | Quantum molecular dynamics modelling Intra-molecular charge mobility DMeOPPV Light-emitting-diodes Conjugated polymers Electronic-properties Simulations Mobility Defects |
Data: | Abr-2005 |
Editora: | Elsevier 1 |
Revista: | Computational Materials Science |
Citação: | "Computational Materials Science". ISSN 0927-0256. 33:1/3 (2005) 218-223. |
Resumo(s): | Introducing methoxy electron donor groups into a poly(para-phenylene vinylene) (PPV) chain will lead to the appearance of unique electronic properties at the molecular scale which should affect the overall properties of light-emitting diodes based on these polymers. Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/3363 |
DOI: | 10.1016/j.commatsci.2004.12.039 |
ISSN: | 0927-0256 |
Versão da editora: | http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#description http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-4F9N6Y7-2-C&_cdi=5566&_user=2459786&_orig=search&_coverDate=04%2F01%2F2005&_sk=999669998&view=c&wchp=dGLbVtb-zSkWz&md5=d59544e18e6789b37d8ce064a6630d60&ie=/sdarticle.pdf |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CDF - FCT - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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repos-A35.pdf | CMS33a | 140,4 kB | Adobe PDF | Ver/Abrir |