Artículo
Single electron states in polyethylene
Autor/es | Wang, Yang
MacKernan, D. Cubero Gómez, David Coker, David F. Quirke, Nick |
Departamento | Universidad de Sevilla. Departamento de Física Aplicada I |
Fecha de publicación | 2014 |
Fecha de depósito | 2015-06-19 |
Publicado en |
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Resumen | We report computer simulations of an excess electron in various structural motifs of polyethylene at room temperature, including lamellar and interfacial regions between amorphous and lamellae, as well as nanometre-sized ... We report computer simulations of an excess electron in various structural motifs of polyethylene at room temperature, including lamellar and interfacial regions between amorphous and lamellae, as well as nanometre-sized voids. Electronic properties such as density of states, mobility edges, and mobilities are computed on the different phases using a block Lanczos algorithm. Our results suggest that the electronic density of states for a heterogeneous material can be approximated by summing the single phase density of states weighted by their corresponding volume fractions. Additionally, a quantitative connection between the localized states of the excess electron and the local atomic structure is presented. |
Agencias financiadoras | National Science Foundation (NSF). United States |
Ficheros | Tamaño | Formato | Ver | Descripción |
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JCP_Cubero_2014_single.pdf | 2.518Mb | [PDF] | Ver/ | |