On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111): substrate or lateral interaction?

N. Rösch; P. Sandl; P. Knappe; A. Görling; B. I. Dunlap

doi:10.1007/BF01427015

On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111): substrate or lateral interaction?

N. Rösch, P. Sandl, P. Knappe, A. Görling, B. I. Dunlap

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output: Contribution to journal › Article › peer-review

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Abstract

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)_n 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.

Original language	English
Pages (from-to)	547-550
Number of pages	4
Journal	Zeitschrift fur Physik D-Atoms Molecules and Clusters
Volume	12
Issue number	1-4
DOIs	https://doi.org/10.1007/BF01427015
State	Published - Mar 1989

Keywords

31.20.G

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10.1007/BF01427015

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title = "On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111): substrate or lateral interaction?",

abstract = "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)n 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.",

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T1 - On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111)

T2 - substrate or lateral interaction?

AU - Rösch, N.

AU - Sandl, P.

AU - Knappe, P.

AU - Görling, A.

AU - Dunlap, B. I.

PY - 1989/3

Y1 - 1989/3

N2 - 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)n 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.

AB - 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)n 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.

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JO - Zeitschrift fur Physik D-Atoms Molecules and Clusters

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IS - 1-4

ER -

On the splitting of the CO 1 π level in the chemisorption system CO/Ni(111): substrate or lateral interaction?

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