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Effects of protonation, hydrogen bonding, and photodamaging on X-ray spectroscopy of the amine terminal group in aminothiolate monolayers

  • The amine headgroup, NH2, in aminothiolate monolayers can often generate unexpectedly rich structures in its N K-edge X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra that are difficult to assign. We have carried out density functional theory (DFT) calculations to study the XPS and NEXAFS of amine headgroup in four different aminothiolate monolayers, namely, aliphatic 11-aminoundecane-1-thiol (AUDT), aromatic 4-aminobenzenethiol (ABT), araliphatic 4-aminophenylbutane-1-thiol (APBT), and 3-(4''-amino-1,1':4',1''-terphenyl-4-yl)propane-1-thiol (ATPT), with the focus on structure changes caused by protonation, hydrogen bonding, and X-ray damaging. Spectra of all possible saturated and unsaturated species, as well as X-ray damage products, such as imine, nitrile, azo species, and cumulative double bonds, have been thoroughly examined. It is found that extra spectral structures observed in the experimental XPS spectra do not result fromThe amine headgroup, NH2, in aminothiolate monolayers can often generate unexpectedly rich structures in its N K-edge X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra that are difficult to assign. We have carried out density functional theory (DFT) calculations to study the XPS and NEXAFS of amine headgroup in four different aminothiolate monolayers, namely, aliphatic 11-aminoundecane-1-thiol (AUDT), aromatic 4-aminobenzenethiol (ABT), araliphatic 4-aminophenylbutane-1-thiol (APBT), and 3-(4''-amino-1,1':4',1''-terphenyl-4-yl)propane-1-thiol (ATPT), with the focus on structure changes caused by protonation, hydrogen bonding, and X-ray damaging. Spectra of all possible saturated and unsaturated species, as well as X-ray damage products, such as imine, nitrile, azo species, and cumulative double bonds, have been thoroughly examined. It is found that extra spectral structures observed in the experimental XPS spectra do not result from protonation but from the formation of a primary ammonium. The X-ray excitation can induce cross-linking between two neighboring molecules to form different complexes that contribute to the π* features in NEXAFS spectra.zeige mehrzeige weniger

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Metadaten
Autor*innen:X. Song, Y. Ma, C. Wang, Paul Dietrich, Wolfgang UngerORCiD, Y. Luo
Dokumenttyp:Zeitschriftenartikel
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Englisch):The journal of physical chemistry / C
Jahr der Erstveröffentlichung:2012
Herausgeber (Institution):American Chemical Society
Verlag:Soc.
Verlagsort:Washington, DC
Jahrgang/Band:116
Ausgabe/Heft:23
Erste Seite:12649
Letzte Seite:12654
Freie Schlagwörter:Self assembling monolayer; Spectrum simulation; Surface analysis; X-ray absorption spectroscopy
DOI:10.1021/jp302716w
ISSN:1932-7447
ISSN:1089-5639
Verfügbarkeit des Dokuments:Physisches Exemplar in der Bibliothek der BAM vorhanden ("Hardcopy Access")
Bibliotheksstandort:Sonderstandort: Publica-Schrank
Datum der Freischaltung:19.02.2016
Referierte Publikation:Ja
Datum der Eintragung als referierte Publikation:06.08.2012
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