Publicação
Theoretical study of charge-induced defects at metal-polymer interface
| Resumo: | 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. |
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| Autores principais: | Ramos, Marta M. D. |
| Outros Autores: | Almeida, Judite P. P. |
| Assunto: | Atomistic modelling Defects Polyacetylene Interfaces |
| Ano: | 1998 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade do Minho |
| Idioma: | inglês |
| Origem: | RepositóriUM - Universidade do Minho |
| Resumo: | 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. |
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