Single electron states in polyethylene
- State Key Lab. of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, No. 28 Xianning West Road, Xi'an 710049, Shaanxi (China)
- School of Physics and Complex Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4 (Ireland)
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.
- OSTI ID:
- 22253132
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Morphology of blends of linear and long-chain-branched polyethylenes in the solid state: A study by SANS, SAXS, and DSC
The morphology of blends of linear and branched polyethylenes in solid state by small-angle scattering