Rösch N, Sandl P, Knappe P, Görling A, Dunlap BI (1989)
Publication Type: Journal article, Original article
Publication year: 1989
Original Authors: Rösch N., Sandl P., Knappe P., Görling A., Dunlap B.I.
Publisher: Springer Verlag (Germany)
Book Volume: 12
Pages Range: 547-550
DOI: 10.1007/BF01427015
LCGTO Xα model cluster calculations have been carried out to rationalize the shape of the CO 1 π band of the chemisorption system CO/Ni(111) observed in angular resolved photoemission. The splitting induced by substrate interaction at twofold bridging sites (0.4 eV) is much smaller than the value deduced from experiment (1.2 eV). From calculations on (CO) clusters lateral adsorbate interaction is estimated to cause a sizable broadening of the 1 π band (1.2eV, in satisfactory agreement with experiment), but essentially no splitting (≲0.1 eV). Therefore, rehybridisation due to local interaction does not seem to suffice as an explanation for the observed shape of the CO 1 π band. © 1989 Springer-Verlag.
APA:
Rösch, N., Sandl, P., Knappe, P., Görling, A., & Dunlap, B.I. (1989). On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111): substrate or lateral interaction? Zeitschrift für Physik D Atoms, Molecules and Clusters, 12, 547-550. https://dx.doi.org/10.1007/BF01427015
MLA:
Rösch, Notker, et al. "On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111): substrate or lateral interaction?" Zeitschrift für Physik D Atoms, Molecules and Clusters 12 (1989): 547-550.
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