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Density functional calculations of core-electron binding energies of amines. Application to (CH3)(3)N-Ni and (CH3)(4)N+-Ni

TitleDensity functional calculations of core-electron binding energies of amines. Application to (CH3)(3)N-Ni and (CH3)(4)N+-Ni
Publication TypeJournal Article
Year of Publication1997
AuthorsBureau, C, Chong, DP
JournalChemical Physics Letters
Volume264
Pagination186-192
Date PublishedJan
Type of ArticleArticle
ISBN Number0009-2614
KeywordsACRYLONITRILE, APPROXIMATION, BASIS-SETS, FILMS, MOLECULES, NICKEL, POTENTIALS, SURFACES
Abstract

A procedure for computing accurate core-electron binding energies via density functional theory is applied to ten molecular systems containing amine and ammonium groups. The procedure uses the unrestricted generalized transition-state model. The method is used on model systems in which amine and ammonium groups interact with a hydroxide or chloride ion, as well as with a nickel atom. The results are used to shed some light on the interpretation of some characteristics of the XPS spectra of pre-electrolysed nickel surfaces used in electropolymerization reactions.

URL<Go to ISI>://A1997WC71600029