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. © 2002 Elsevier Science B.V. All rights reserved.

Self-trapping vs. non-trapping of electrons and holes in organic insulators: Polyethylene / Serra, S.; Iarlori, S.; Tosatti, Erio; Scandolo, S.; Righi, Maria Clelia; Santoro, G. E.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 360:(2002), pp. 487-493. [10.1016/S0009-2614(02)00832-1]

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

TOSATTI, Erio;RIGHI, Maria Clelia;
2002

Abstract

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. © 2002 Elsevier Science B.V. All rights reserved.
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Self-trapping vs. non-trapping of electrons and holes in organic insulators: Polyethylene / Serra, S.; Iarlori, S.; Tosatti, Erio; Scandolo, S.; Righi, Maria Clelia; Santoro, G. E.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 360:(2002), pp. 487-493. [10.1016/S0009-2614(02)00832-1]
Serra, S.; Iarlori, S.; Tosatti, Erio; Scandolo, S.; Righi, Maria Clelia; Santoro, G. E.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1115977
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