Article by Irish Scientist Featured in The Journal of Chemical Physics
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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 motifs of polyethylene at room temperature, including lamellar and interfacial regions between and as well as nanometre-sized voids. Electronic such as and are computed on the different phases using a block Lanczos algorithm. Our results suggest that the electronic for a heterogeneous can be approximated by summing the single phase weighted by their corresponding volume fractions. Additionally, a quantitative connection between the of the excess electron and the local atomic is presented.