Adsorption of CN on Ni(110): an experimental and theoretical study

M. G. Ramsey; D. Steinmüller; F. P. Netzer; S. Köstlmeier; J. Lauber; N. Rösch

doi:10.1016/0039-6028(94)90374-3

Adsorption of CN on Ni(110): an experimental and theoretical study

M. G. Ramsey
, D. Steinmüller
, F. P. Netzer
, S. Köstlmeier
, J. Lauber
, N. Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

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

25 Scopus citations

Abstract

Saturation exposure of the Ni(110) surface to C₂N₂ at room temperature yields a well ordered c(2 × 2) CN overlayer with four characteristic ionisations that show distinctive angular effects in angle resolved ultraviolet photoemission spectroscopy (ARUPS) using polarised synchrotron radiation. Good azimuthal ordering is observed and application of selection rules indicates that the CN lies parallel to the surface with its molecular axis oriented along the [11̄0] azimuthal direction. Linear combination of Gaussian-type orbitals local density functional (LCGTOLDF) cluster calculations probing various probable adsorption sites and geometries find CN lying flat in the grooves bridging second layer substrate atoms to be the favoured site. Bonding is effectuated mainly by ionic and lateral π interaction. The barrier toward an upright orientation is calculated to be small. The good agreement between the experimental and theoretical results allows a reassessment of previously published photoemission data from other CN adsorption systems.

Original language	English
Pages (from-to)	82-88
Number of pages	7
Journal	Surface Science
Volume	307-309
Issue number	PART A
DOIs	https://doi.org/10.1016/0039-6028(94)90374-3
State	Published - 20 Apr 1994

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@article{50d906f80b5b4e0f85df04b14309da75,

title = "Adsorption of CN on Ni(110): an experimental and theoretical study",

abstract = "Saturation exposure of the Ni(110) surface to C2N2 at room temperature yields a well ordered c(2 × 2) CN overlayer with four characteristic ionisations that show distinctive angular effects in angle resolved ultraviolet photoemission spectroscopy (ARUPS) using polarised synchrotron radiation. Good azimuthal ordering is observed and application of selection rules indicates that the CN lies parallel to the surface with its molecular axis oriented along the [1{\=1}0] azimuthal direction. Linear combination of Gaussian-type orbitals local density functional (LCGTOLDF) cluster calculations probing various probable adsorption sites and geometries find CN lying flat in the grooves bridging second layer substrate atoms to be the favoured site. Bonding is effectuated mainly by ionic and lateral π interaction. The barrier toward an upright orientation is calculated to be small. The good agreement between the experimental and theoretical results allows a reassessment of previously published photoemission data from other CN adsorption systems.",

author = "Ramsey, \{M. G.\} and D. Steinm{\"u}ller and Netzer, \{F. P.\} and S. K{\"o}stlmeier and J. Lauber and N. R{\"o}sch",

note = "Funding Information: The work of the Munich group has been supported by the Deutsche Forschungsgemeinschaft via SFB 338 and by the Fonds der Chemischen Industrie. The experimental programme of the Graz group has been supported by the Austrian Science Foundation through grant No. PO 9092-CHE. M.G.R. and D.S. would like to thank the staff of BESSY, particularly W. Braun, for their support.",

year = "1994",

month = apr,

day = "20",

doi = "10.1016/0039-6028(94)90374-3",

language = "English",

volume = "307-309",

pages = "82--88",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Adsorption of CN on Ni(110)

T2 - an experimental and theoretical study

AU - Ramsey, M. G.

AU - Steinmüller, D.

AU - Netzer, F. P.

AU - Köstlmeier, S.

AU - Lauber, J.

AU - Rösch, N.

N1 - Funding Information: The work of the Munich group has been supported by the Deutsche Forschungsgemeinschaft via SFB 338 and by the Fonds der Chemischen Industrie. The experimental programme of the Graz group has been supported by the Austrian Science Foundation through grant No. PO 9092-CHE. M.G.R. and D.S. would like to thank the staff of BESSY, particularly W. Braun, for their support.

PY - 1994/4/20

Y1 - 1994/4/20

N2 - Saturation exposure of the Ni(110) surface to C2N2 at room temperature yields a well ordered c(2 × 2) CN overlayer with four characteristic ionisations that show distinctive angular effects in angle resolved ultraviolet photoemission spectroscopy (ARUPS) using polarised synchrotron radiation. Good azimuthal ordering is observed and application of selection rules indicates that the CN lies parallel to the surface with its molecular axis oriented along the [11̄0] azimuthal direction. Linear combination of Gaussian-type orbitals local density functional (LCGTOLDF) cluster calculations probing various probable adsorption sites and geometries find CN lying flat in the grooves bridging second layer substrate atoms to be the favoured site. Bonding is effectuated mainly by ionic and lateral π interaction. The barrier toward an upright orientation is calculated to be small. The good agreement between the experimental and theoretical results allows a reassessment of previously published photoemission data from other CN adsorption systems.

AB - Saturation exposure of the Ni(110) surface to C2N2 at room temperature yields a well ordered c(2 × 2) CN overlayer with four characteristic ionisations that show distinctive angular effects in angle resolved ultraviolet photoemission spectroscopy (ARUPS) using polarised synchrotron radiation. Good azimuthal ordering is observed and application of selection rules indicates that the CN lies parallel to the surface with its molecular axis oriented along the [11̄0] azimuthal direction. Linear combination of Gaussian-type orbitals local density functional (LCGTOLDF) cluster calculations probing various probable adsorption sites and geometries find CN lying flat in the grooves bridging second layer substrate atoms to be the favoured site. Bonding is effectuated mainly by ionic and lateral π interaction. The barrier toward an upright orientation is calculated to be small. The good agreement between the experimental and theoretical results allows a reassessment of previously published photoemission data from other CN adsorption systems.

UR - https://www.scopus.com/pages/publications/0028407003

U2 - 10.1016/0039-6028(94)90374-3

DO - 10.1016/0039-6028(94)90374-3

M3 - Article

AN - SCOPUS:0028407003

SN - 0039-6028

VL - 307-309

SP - 82

EP - 88

JO - Surface Science

JF - Surface Science

IS - PART A

ER -

Adsorption of CN on Ni(110): an experimental and theoretical study

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