Electronic structure of polyethylene: Theory and ESCA measurements
- 15 January 1974
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (2) , 595-600
- https://doi.org/10.1063/1.1681079
Abstract
Theoretical and experimental results for the band structure of polyethylene are presented. Theoretical results are obtained from both semiempirical (CNDO/2 and extended Hückel) and nonempirical methods. The density of states is measured by the ESCA method. An energy gap of 7.5 ± 0.5 eV and a C1s line at 284.6 eV are deduced. Although CNDO/2 results appear to be unreliable, the correlation between theory and observed density of states is found to be very good for extended Hückel and ab initio results.Keywords
This publication has 25 references indexed in Scilit:
- Wave-mechanical studies of linear polymers. Correlations between charge distributions and ESCA chemical shifts in polyfluoroethylenesChemical Physics Letters, 1972
- X-ray photoelectron spectroscopy of fluoropolymersAnalytical Chemistry, 1972
- Applications of ESCA to polymer chemistry: Studies of some nitroso rubbersJournal of Polymer Science Part A-1: Polymer Chemistry, 1972
- Experimental and Theoretical Study of the Valence Band of PolyethyleneThe Journal of Chemical Physics, 1972
- Prosperity and Science as Chicken and EggNature, 1971
- A comparison of ab initio, extended Hückel and CNDO band structures for polyene and polyethyleneChemical Physics Letters, 1971
- Electronic Structures of Polymers Using the Tight-Binding Approximation. II. Polyethylene and Polyglycine by the CNDO MethodThe Journal of Chemical Physics, 1970
- The electronic structures of infinite linear polymersChemical Physics Letters, 1970
- Electronic Structures of Polymers Using the Tight-Binding Approximation. I. Polyethylene by the Extended Hückel MethodThe Journal of Chemical Physics, 1970
- Simple Lcao band calculation for the ideal polyethylene chainChemical Physics Letters, 1968