Simulated Photoemission
Spectra of Hydroxylated MgO(100)
at Elevated Temperatures
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Abstract
Density functional theory has been used to investigate
photoemission
O1s core-level shifts (CLS) of hydroxylated MgO(100). Rapid proton
exchange at elevated temperatures (300 K) yields broad features in
the simulated photoemission signal, in good agreement with experimental
observations. The results provide further evidence that the stable
structure of hydroxylated MgO(100) consists of a partly dissociated
water monolayer. Analysis of the CLS for adsorbed hydroxyl groups
at different coverage reveals a pronounced effect on hydrogen bonding
to neighboring H<sub>2</sub>O molecules. The inclusion of exact exchange
by use of the hybrid PBE0 functional leads to quantitatively similar
results as the gradient corrected PBE functional