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Title: Single electron states in polyethylene

Abstract

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.

Authors:
 [1];  [2];  [2]
  1. State Key Lab. of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, No. 28 Xianning West Road, Xi'an 710049, Shaanxi (China)
  2. School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4 (Ireland)
Publication Date:
OSTI Identifier:
22253132
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; DENSITY; ELECTRONS; LAMELLAE; MOBILITY; POLYETHYLENES

Citation Formats

Wang, Y., School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4, MacKernan, D., Cubero, D., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk, Departmento de Física Aplicada I, Universidad de Sevilla, Calle Virgen de Africa 7, 41011 Seville, Coker, D. F., Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, Quirke, N., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk, and Department of Chemistry, Imperial College, London SW7 2AY. Single electron states in polyethylene. United States: N. p., 2014. Web. doi:10.1063/1.4869831.
Wang, Y., School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4, MacKernan, D., Cubero, D., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk, Departmento de Física Aplicada I, Universidad de Sevilla, Calle Virgen de Africa 7, 41011 Seville, Coker, D. F., Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, Quirke, N., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk, & Department of Chemistry, Imperial College, London SW7 2AY. Single electron states in polyethylene. United States. https://doi.org/10.1063/1.4869831
Wang, Y., School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4, MacKernan, D., Cubero, D., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk, Departmento de Física Aplicada I, Universidad de Sevilla, Calle Virgen de Africa 7, 41011 Seville, Coker, D. F., Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, Quirke, N., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk, and Department of Chemistry, Imperial College, London SW7 2AY. 2014. "Single electron states in polyethylene". United States. https://doi.org/10.1063/1.4869831.
@article{osti_22253132,
title = {Single electron states in polyethylene},
author = {Wang, Y. and School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4 and MacKernan, D. and Cubero, D., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk and Departmento de Física Aplicada I, Universidad de Sevilla, Calle Virgen de Africa 7, 41011 Seville and Coker, D. F. and Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215 and Quirke, N., E-mail: dcubero@us.es, E-mail: n.quirke@imperial.ac.uk and Department of Chemistry, Imperial College, London SW7 2AY},
abstractNote = {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.},
doi = {10.1063/1.4869831},
url = {https://www.osti.gov/biblio/22253132}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 15,
volume = 140,
place = {United States},
year = {Mon Apr 21 00:00:00 EDT 2014},
month = {Mon Apr 21 00:00:00 EDT 2014}
}