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Title: Single electron states in polyethylene

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] ;  [3] ;  [1] ;  [4] ;  [3] ;  [5] ;  [1] ;  [6]
  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. (Ireland)
  3. School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4 (Ireland)
  4. (Spain)
  5. (United States)
  6. (United Kingdom)
Publication Date:
OSTI Identifier:
22253132
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; DENSITY; ELECTRONS; LAMELLAE; MOBILITY; POLYETHYLENES