CYANOGEN ON NI(110) - AN EXPERIMENTAL AND THEORETICAL-STUDY

DC FieldValueLanguage
dc.contributor.authorRAMSEY, MG
dc.contributor.authorSTEINMULLER, D
dc.contributor.authorNETZER, FP
dc.contributor.authorNEUBER, M
dc.contributor.authorACKERMANN, L
dc.contributor.authorLAUBER, J
dc.contributor.authorROSCH, N
dc.date.accessioned2021-12-23T16:16:15Z-
dc.date.available2021-12-23T16:16:15Z-
dc.date.issued1992
dc.identifier.issn00396028
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/11793-
dc.description.abstractAdsorption of cyanogen, C2N2, on a Ni(110) surface has been investigated by combining low energy electron diffraction, thermal desorption and angular resolved ultra-violet photoemission experiments as well as model cluster calculations using the linear combination of Gaussian-type orbitals local density functional method as well as a force field approach. Results of mirror plane photoemission experiments on the ordered c(2 x 2) monolayer could be rationalized by invoking adsorbates bonded to the surface via the pi electrons, with their axis oriented along the [001] direction, across the grooves of the (110) surface, leading to an assignment of all six adsorbate-derived valence orbitals. However, unlike in a previous study on the analogous chemisorption system Pd(110)/C2N2, only one mirror plane was detected. A possible tilt of the adsorbates in the (110BAR) plane was related to crowding on the closer spaced nickel surface by estimating the lateral interaction within the adsorption layer using force field models. Electronic structure calculations on various chemisorption model clusters confirmed the experimental orbital assignment and the orientation of the adsorbate axis essentially along the [001] direction. Best agreement with UPS data was found for the orbital splitting pattern of an adsorption geometry where the C-N groups bind sideways on-top of nickel atoms in the first crystal plane. On the other hand, bonding along in the troughs of the (110) surface leads to a distinctly different ordering of the valence orbitals, at variance with the experimental assignment.
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofSURFACE SCIENCE
dc.subjectADSORPTION
dc.subjectANGLE-RESOLVED PHOTOEMISSION
dc.subjectChemistry
dc.subjectChemistry, Physical
dc.subjectCLUSTERS
dc.subjectCN
dc.subjectETHYLENEDIAMINE
dc.subjectHREELS
dc.subjectNCCN
dc.subjectPhysics
dc.subjectPhysics, Condensed Matter
dc.subjectSPECTROSCOPY
dc.subjectSURFACE-CHEMISTRY
dc.subjectX-ALPHA METHOD
dc.titleCYANOGEN ON NI(110) - AN EXPERIMENTAL AND THEORETICAL-STUDY
dc.typejournal article
dc.identifier.doi10.1016/0039-6028(92)90029-6
dc.identifier.isiISI:A1992HB01700024
dc.description.volume260
dc.description.issue1-3
dc.description.startpage163
dc.description.endpage174
dc.contributor.researcheridC-1182-2010
dc.identifier.eissn18792758
dc.publisher.placePO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
dcterms.isPartOf.abbreviationSurf. Sci.
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