Theoretical study of charge-induced defects at metal-polymer interface

• Autor(a) principal: Ramos, Marta M. D.
• Data de Publicação: 1998
• Outros Autores: Almeida, Judite P. P.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/1822/3452
• topic: Atomistic modelling; Defects; Polyacetylene; Interfaces; Science & Technology

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.