Electronic Structure of polyethylene: theory and ESCA measurements

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Résumé

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.
langue originaleAnglais
Pages (de - à)595-600
Nombre de pages6
journalThe Journal of chemical physics
Volume60
Numéro de publication2
Les DOIs
Etat de la publicationPublié - 1974

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