Negatively charged μ3-ON species on Ag(111): a LCGTO-LDF cluster analysis of HREELS data

K. M. Neyman; N. Rösch

doi:10.1016/0039-6028(93)90743-4

Negatively charged μ₃-ON species on Ag(111): a LCGTO-LDF cluster analysis of HREELS data

K. M. Neyman, N. Rösch

Professur für Theoretische Chemie (2008 — 2024)

Technische Universität München

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

19 Zitate (Scopus)

Abstract

Low-temperature HREELS data of NO adsorbed on a Ag(111) surface are analyzed with the help of LCGTO-LDF cluster models. It is shown that the loss peaks observed at 143 and 159 meV are due to stretching vibrations of negatively charged nitrosyl species bound upright via the oxygen atom at threefold hollow (μ₃) octahedral and tetrahedral sites, respectively. Bent structures of the adsorbate are energetically less favored both for the μ₃-ON and for the μ₃-NO adsorption complex.

Originalsprache	Englisch
Seiten (von - bis)	64-68
Seitenumfang	5
Fachzeitschrift	Surface Science
Jahrgang	287-288
Ausgabenummer	PART 1
DOIs	https://doi.org/10.1016/0039-6028(93)90743-4
Publikationsstatus	Veröffentlicht - 10 Mai 1993

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title = "Negatively charged μ3-ON species on Ag(111): a LCGTO-LDF cluster analysis of HREELS data",

abstract = "Low-temperature HREELS data of NO adsorbed on a Ag(111) surface are analyzed with the help of LCGTO-LDF cluster models. It is shown that the loss peaks observed at 143 and 159 meV are due to stretching vibrations of negatively charged nitrosyl species bound upright via the oxygen atom at threefold hollow (μ3) octahedral and tetrahedral sites, respectively. Bent structures of the adsorbate are energetically less favored both for the μ3-ON and for the μ3-NO adsorption complex.",

author = "Neyman, {K. M.} and N. R{\"o}sch",

note = "Funding Information: We are grateful to Professor W. Brenig for bringing the Ag/NO problem to our attention. We thank M. Pabst for assistancein the early stageo f the calculationsF. inancial supportb y the DeutscheF orschungsgemeinscha(SftF B 338)a nd by the Fonds der ChemischenI ndustrie is gratefully acknowledgedK. .M.N. thanks the Alexander von Humboldt Foundation for a research fellowship.",

year = "1993",

month = may,

day = "10",

doi = "10.1016/0039-6028(93)90743-4",

language = "English",

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T1 - Negatively charged μ3-ON species on Ag(111)

T2 - a LCGTO-LDF cluster analysis of HREELS data

AU - Neyman, K. M.

AU - Rösch, N.

N1 - Funding Information: We are grateful to Professor W. Brenig for bringing the Ag/NO problem to our attention. We thank M. Pabst for assistancein the early stageo f the calculationsF. inancial supportb y the DeutscheF orschungsgemeinscha(SftF B 338)a nd by the Fonds der ChemischenI ndustrie is gratefully acknowledgedK. .M.N. thanks the Alexander von Humboldt Foundation for a research fellowship.

PY - 1993/5/10

Y1 - 1993/5/10

N2 - Low-temperature HREELS data of NO adsorbed on a Ag(111) surface are analyzed with the help of LCGTO-LDF cluster models. It is shown that the loss peaks observed at 143 and 159 meV are due to stretching vibrations of negatively charged nitrosyl species bound upright via the oxygen atom at threefold hollow (μ3) octahedral and tetrahedral sites, respectively. Bent structures of the adsorbate are energetically less favored both for the μ3-ON and for the μ3-NO adsorption complex.

AB - Low-temperature HREELS data of NO adsorbed on a Ag(111) surface are analyzed with the help of LCGTO-LDF cluster models. It is shown that the loss peaks observed at 143 and 159 meV are due to stretching vibrations of negatively charged nitrosyl species bound upright via the oxygen atom at threefold hollow (μ3) octahedral and tetrahedral sites, respectively. Bent structures of the adsorbate are energetically less favored both for the μ3-ON and for the μ3-NO adsorption complex.

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U2 - 10.1016/0039-6028(93)90743-4

DO - 10.1016/0039-6028(93)90743-4

M3 - Article

AN - SCOPUS:0027593557

SN - 0039-6028

VL - 287-288

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JO - Surface Science

JF - Surface Science

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