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Unsaturated surface in CO saturation
Author(s) -
Li Jibiao,
Ahuja Rajeev
Publication year - 2017
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6238
Subject(s) - saturation (graph theory) , density functional theory , perpendicular , molecule , chemistry , spectral line , condensed matter physics , molecular physics , chemical physics , physics , computational chemistry , geometry , quantum mechanics , mathematics , organic chemistry , combinatorics
In this paper, density functional theory calculations are used to address the puzzle of CO saturation on Fe(100). Through a comprehensive modeling of possible local configurations, we would be able to figure out a structural model for the CO‐saturated Fe(100). The structural model is featured by forming a local structural motif of coupled on‐top and hollow CO molecules. In this model, the on‐top‐bonded CO molecules pertain to critical couplings in the next neighbor spacing, which exclude all couplings below and above the next neighbor spacing. Rather than forming tilted on‐top CO on the surface, the critical couplings align the on‐top CO molecules in the perpendicular orientation. The new model with the coverage of 0.5 ML yields even better X‐ray emission and absorption spectra calculated by using density functional theory and shows consistent agreement with all previous experiments. Copyright © 2017 John Wiley & Sons, Ltd.