The electronic structure of highly under-coordinated Rh atoms, namely adatoms and ad-dimers, on homo- metallic surfaces has been probed by combining high-energy resolution core level photoelectron spectroscopy and density functional theory calculations. The Rh3d(5/2) core level shifts are shown to be proportional to the number of Rh nearest-neighbours ( n = 3, 4 and 5). A more refined analysis shows that the energy position of the different core level components is correlated with the calculated changes of the individual inter-atomic bond length and to the energy changes of the d-band centre, which is known to be a reliable descriptor of local chemical reactivity.

Highly Under-coordinated atoms at Rh surfaces: interplay of strain and coordination effects on core level shift / Baraldi, A.; Bianchettin, L.; Vesselli, E.; de Gironcoli, S.; Lizzit, S.; Petaccia, L.; Zampieri, G.; Comelli, G.; Rosei, R.. - In: NEW JOURNAL OF PHYSICS. - ISSN 1367-2630. - 9:May(2007), pp. 1-13. [10.1088/1367-2630/9/5/143]

Highly Under-coordinated atoms at Rh surfaces: interplay of strain and coordination effects on core level shift

de Gironcoli, S.;
2007-01-01

Abstract

The electronic structure of highly under-coordinated Rh atoms, namely adatoms and ad-dimers, on homo- metallic surfaces has been probed by combining high-energy resolution core level photoelectron spectroscopy and density functional theory calculations. The Rh3d(5/2) core level shifts are shown to be proportional to the number of Rh nearest-neighbours ( n = 3, 4 and 5). A more refined analysis shows that the energy position of the different core level components is correlated with the calculated changes of the individual inter-atomic bond length and to the energy changes of the d-band centre, which is known to be a reliable descriptor of local chemical reactivity.
2007
9
May
1
13
143
10.1088/1367-2630/9/5/143
https://iopscience.iop.org/article/10.1088/1367-2630/9/5/143/meta
Baraldi, A.; Bianchettin, L.; Vesselli, E.; de Gironcoli, S.; Lizzit, S.; Petaccia, L.; Zampieri, G.; Comelli, G.; Rosei, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16687
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