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https://hdl.handle.net/1822/3452
Título: | Theoretical study of charge-induced defects at metal-polymer interface |
Autor(es): | Ramos, Marta M. D. Almeida, Judite P. P. |
Palavras-chave: | Atomistic modelling Defects Polyacetylene Interfaces |
Data: | Fev-1998 |
Editora: | Elsevier |
Revista: | Computational Materials Science |
Citação: | "Computational Materials Science". ISSN 0927-0256. 10 (1998) 184-187. |
Resumo(s): | Conducting polymers have attracted much attention concerning the possibility of their use as active components of electronic and optoelectronic devices. We use a molecular dynamics method with semi-empirical quantum chemistry st CNDO (complete Neglect of differential overlap) level to study the chemical interactions between aluminium atoms and trans-polyacetylene during the interface formation. Our results suggest that aluminium dimer (Al-2) bound to a polymer chain is energetically more favourable than the adsorption of isolated aluminium atoms. In both cases, the compound formation is accompanied by charge transfer between metal and polymer. As a result charge rearrangement among the polyacetylene atoms is induced. We shall describe the charge-induced structural relaxation of the trans-polyacetylene backbone which is accompanied by a local change in the electronic structure of the polymer, commonly called defects. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/3452 |
ISSN: | 0927-0256 |
Versão da editora: | http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-3W83V02-16-2&_cdi=5566&_user=2459786&_orig=search&_coverDate=02%2F28%2F1998&_sk=999899998&view=c&wchp=dGLbVzb-zSkWA&md5=95df6c61f65a326c1bd9aecd947a6b80&ie=/sdarticle.pdf http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#description |
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-A15.pdf | CMS10 | 479,09 kB | Adobe PDF | Ver/Abrir |