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Computer simulations of localized small polarons in amorphous polyethylene

 

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Opened Access Computer simulations of localized small polarons in amorphous polyethylene
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Author: Cubero, David
Quirke, Nick
Coker, David F.
Department: Universidad de Sevilla. Departamento de Física Aplicada I
Date: 2004
Published in: The Journal of Chemical Physics, 120(16), 7772-7778
Document type: Article
Abstract: We use a simple mean field scheme to compute the polarization energy of an excess electron in amorphous polyethylene that allows us to study dynamical properties. Nonadiabatic simulations of an excess electron in amorphous polyethylene at room temperature show the spontaneous formation of localized small polaron states in which the electron is confined in a spherically shaped region with a typical dimension of 5 Å. We compute the self-trapping energy to be −0.06±0.03 eV, with a lifetime on the time scale of a few tens of picoseconds.
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Format: PDF

URI: http://hdl.handle.net/11441/25129

DOI: 10.1063/1.1667471

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