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Article by Irish Scientist Featured in The Journal of Chemical Physics

Posted on 16 April 2014

An article titled Single electron states in polyethylene by Y. Wang, D. MacKernan, D. Cubero D. F. Coker and N. Quirke is featured in the next week issues of The Journal of Chemical Physics and makes its cover. Donal MacKernan is currently researcher at UCD. Part of the computations reported in the paper were carried out using the National HPC Service Resources.

We present the abstract of the papers below with full access available at http://dx.doi.org/10.1063/1.4869831

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, andmobilities 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.

The Journal of Chemical Physics, volume 140, issue 15, cover


 

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