In this section
@article{Acres:2020:10.1002/sia.6770,
author = {Acres, MJ and Hussain, H and Walczak, MS and Nikiel, M and Sewell, C and Rafols, i Belles C and Ahmad, EA and Walton, AS and Muryn, CA and Harrison, NM and Lindsay, R},
doi = {10.1002/sia.6770},
journal = {Surface and Interface Analysis},
pages = {507--512},
title = {Core level photoemission line shape selection: Atomic adsorbates on iron},
url = {http://dx.doi.org/10.1002/sia.6770},
volume = {52},
year = {2020}
}
TY - JOUR
AB - Robust fitting of core level photoemission spectra is often central to reliable interpretation of Xray photoelectron spectroscopy (XPS) data. One key element is employment of the correct line shape function for each spectral component. In this study, we consider this topic, focusing on XPS data from atomic adsorbates, namely, O and S, on Fe(110). The potential of employing density functional theory (DFT) for generating adsorbate projected electronic density of states (PDOS) to support line shape selection is explored. O 1s core level XPS spectra, acquired from various ordered overlayers of chemisorbed O, all display an equivalent asymmetric line shape. Previous work suggests that this asymmetry is a result of finite O PDOS in the vicinity of the Fermi level, allowing O 1s photoexcitation to induce a weighted continuum of final states through electronhole pair excitation. This origin is corroborated by O DFTPDOS generated for an optimised fivelayer Fe(110)(2 × 2)O slab. Adsorbate DFTPDOS were also computed for Fe(110) urn:x-wiley:01422421:media:sia6770:sia6770-math-0001 S. As, similar to adsorbed O, there is a significant continuous distribution of states about the Fermi level, it is proposed that the S 2p XPS core levels should also have asymmetric profiles. S 2p XPS data acquired from Fe(110) urn:x-wiley:01422421:media:sia6770:sia6770-math-0002 S, and their subsequent fitting, verify this prediction, suggesting that DFTPDOS could aid line shape selection.
AU - Acres,MJ
AU - Hussain,H
AU - Walczak,MS
AU - Nikiel,M
AU - Sewell,C
AU - Rafols,i Belles C
AU - Ahmad,EA
AU - Walton,AS
AU - Muryn,CA
AU - Harrison,NM
AU - Lindsay,R
DO - 10.1002/sia.6770
EP - 512
PY - 2020///
SN - 0142-2421
SP - 507
TI - Core level photoemission line shape selection: Atomic adsorbates on iron
T2 - Surface and Interface Analysis
UR - http://dx.doi.org/10.1002/sia.6770
UR - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000547297400006&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR - https://onlinelibrary.wiley.com/doi/full/10.1002/sia.6770
VL - 52
ER -
