SwePub - search: L773:9781538663899

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1.	Unge, Mikael (author) Identification of structural criteria for valence state localization in linear alkanes 2018 In: 2018 IEEE 2nd International Conference on Dielectrics, ICD 2018. - : Institute of Electrical and Electronics Engineers Inc.. - 9781538663899 Conference paper (peer-reviewed)abstract Electronic charge transport in polyethylene is via a hopping mechanism. Theoretically hopping transport in polymers can be studied using kinetic Monte Carlo and Marcus Theory. An essential input to the charge transport simulation is to describe how the electronic states localize. Holes in polyethylene localized along the polymer backbone. In the amorphous phase the electronic states are localized to segments of the polymers. No structural criteria is available that determine how electronic states will distribute along the polymer backbone. Here we have applied quantum chemistry to study conformations of linear alkanes in order to identify structural criteria for valence states localization. Two subsequent gauche formations is identified as one localization criterion.

Unge, Mikael (author)
Identification of structural criteria for valence state localization in linear alkanes
2018
In: 2018 IEEE 2nd International Conference on Dielectrics, ICD 2018. - : Institute of Electrical and Electronics Engineers Inc.. - 9781538663899
Conference paper (peer-reviewed)abstract
- Electronic charge transport in polyethylene is via a hopping mechanism. Theoretically hopping transport in polymers can be studied using kinetic Monte Carlo and Marcus Theory. An essential input to the charge transport simulation is to describe how the electronic states localize. Holes in polyethylene localized along the polymer backbone. In the amorphous phase the electronic states are localized to segments of the polymers. No structural criteria is available that determine how electronic states will distribute along the polymer backbone. Here we have applied quantum chemistry to study conformations of linear alkanes in order to identify structural criteria for valence states localization. Two subsequent gauche formations is identified as one localization criterion.

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