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Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations
Author(s) -
Almeida António M.,
Ramos Marta M. D.,
Ribeiro Ricardo M.
Publication year - 2002
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/1521-3900(200205)181:1<479::aid-masy479>3.0.co;2-s
Subject(s) - cndo/2 , polymer , conjugated system , molecular dynamics , materials science , chemical physics , quantum , phenylene , molecule , quantum chemistry , computational chemistry , nanotechnology , statistical physics , chemistry , physics , quantum mechanics , supramolecular chemistry , composite material
The growing interest in using organic materials, specifically polymers, as active media for optoelectronic devices demands a deep knowledge of the properties and behaviour at the molecular level. The lack of experimental studies at the molecular scale drives the attention to theoretical methods used to solve the Schrödinger equation of large clusters with suitable approximations. Here we present the structural and dynamic results obtained for individual molecules of poly( p ‐phenylene vinylene) (PPV) and polydiacetilene (PDA), through self‐consistent molecular dynamics calculations with semi‐empirical quantum chemistry at the complete neglect of differential overlap (CNDO).