Self-trapping vs. non-trapping of electrons and holes in organic insulators: polyethylene

We show, by electronic structure based molecular dynamics simulations, that an extra electron injected in crystalline polyethylene should fall spontaneously into a self-trapped state, a shallow donor with a large novel distortion pattern involving a pair of trans-gauche defects. Parallel calculation...

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Bibliographic Details
Published in:Chemical physics letters 2002-07, Vol.360 (5-6), p.487-493
Main Authors: Serra, S., Iarlori, S., Tosatti, E., Scandolo, S., Righi, M.C., Santoro, G.E.
Format: Article
Language:English
Subjects:
Applied sciences
Electrical, magnetic and optical properties
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Properties and characterization
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Summary:We show, by electronic structure based molecular dynamics simulations, that an extra electron injected in crystalline polyethylene should fall spontaneously into a self-trapped state, a shallow donor with a large novel distortion pattern involving a pair of trans-gauche defects. Parallel calculations show instead that a hole will remain free and delocalized. We trace the difference of behavior to the intrachain nature of the hole, as opposed to the interchain one of the electron, and argue that applicability of this concept could be more general. Thus electrons (but not holes) should tend to self-trap in saturated organic insulators, but not for example in aromatic insulators, where both carriers are intrachain.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)00832-1