ISSN:
1432-2234
Keywords:
Polyethylene, energy band structures and electron distribution of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The electronic structure of polyethylene has been re-examined using Gaussian basis sets in anab initio solid-state method. Previous calculations were shown to possess a minor error in unit-cell coordinates and were corrected. Six basis sets were used and the results compared within the nearest-neighbour approximation. The effect on the calculation of increasing the number of interacting unit cells to five was studied. The latter produces no significant change in the C-H polarity; the overall conduction band width remains essentially the same but the Koopmans' ionization potential is displaced more towards the experimental value. An investigation was made into the effects of neighbouring strands on a central filament. We find that the Point Charge Perturbation model is a useful one in this context and yields a realistic interstrand distance. This is dominated by the hydrogen atoms. It is essentially unaffected by extension of the perturbing field to second neighbour strands.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00632191
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