Adsorption of Cu 4, Ag 4 and Au 4 particles on the regular MgO(0 0 1) surface: A density functional study using embedded cluster models

Chan Inntam; Lyudmila V. Moskaleva; Ilya V. Yudanov; Konstantin M. Neyman; Notker Rösch

doi:10.1016/j.cplett.2005.10.080

Adsorption of Cu ₄, Ag ₄ and Au ₄ particles on the regular MgO(0 0 1) surface: A density functional study using embedded cluster models

Chan Inntam, Lyudmila V. Moskaleva, Ilya V. Yudanov, Konstantin M. Neyman, Notker Rösch

Professur für Theoretische Chemie (2008 — 2024)

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

36 Zitate (Scopus)

Abstract

Cu ₄, Ag ₄, and Au ₄ species adsorbed on the regular MgO(0 0 1) surface are studied using a density functional method and cluster models embedded in an elastic polarizable environment. The structure of the coinage metal tetramers is only slightly distorted by adsorption on the oxide surface compared to the rhombic-planar arrangement in the gas phase. The most stable adsorption complexes of all three systems feature upright metal planar particles with the M ₄ moiety orthogonal to the surface and two metal atoms attached to surface oxygen anions. Au ₄ and Cu ₄ exhibit substantially stronger binding to the surface than Ag ₄.

Originalsprache	Englisch
Seiten (von - bis)	515-520
Seitenumfang	6
Fachzeitschrift	Chemical Physics Letters
Jahrgang	417
Ausgabenummer	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.10.080
Publikationsstatus	Veröffentlicht - 10 Jan. 2006

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title = "Adsorption of Cu 4, Ag 4 and Au 4 particles on the regular MgO(0 0 1) surface: A density functional study using embedded cluster models",

abstract = "Cu 4, Ag 4, and Au 4 species adsorbed on the regular MgO(0 0 1) surface are studied using a density functional method and cluster models embedded in an elastic polarizable environment. The structure of the coinage metal tetramers is only slightly distorted by adsorption on the oxide surface compared to the rhombic-planar arrangement in the gas phase. The most stable adsorption complexes of all three systems feature upright metal planar particles with the M 4 moiety orthogonal to the surface and two metal atoms attached to surface oxygen anions. Au 4 and Cu 4 exhibit substantially stronger binding to the surface than Ag 4.",

author = "Chan Inntam and Moskaleva, {Lyudmila V.} and Yudanov, {Ilya V.} and Neyman, {Konstantin M.} and Notker R{\"o}sch",

note = "Funding Information: This Letter was supported by Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany), and the Spanish Ministry of Science and Technology.",

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T1 - Adsorption of Cu 4, Ag 4 and Au 4 particles on the regular MgO(0 0 1) surface

T2 - A density functional study using embedded cluster models

AU - Inntam, Chan

AU - Moskaleva, Lyudmila V.

AU - Yudanov, Ilya V.

AU - Neyman, Konstantin M.

AU - Rösch, Notker

N1 - Funding Information: This Letter was supported by Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany), and the Spanish Ministry of Science and Technology.

PY - 2006/1/10

Y1 - 2006/1/10

N2 - Cu 4, Ag 4, and Au 4 species adsorbed on the regular MgO(0 0 1) surface are studied using a density functional method and cluster models embedded in an elastic polarizable environment. The structure of the coinage metal tetramers is only slightly distorted by adsorption on the oxide surface compared to the rhombic-planar arrangement in the gas phase. The most stable adsorption complexes of all three systems feature upright metal planar particles with the M 4 moiety orthogonal to the surface and two metal atoms attached to surface oxygen anions. Au 4 and Cu 4 exhibit substantially stronger binding to the surface than Ag 4.

AB - Cu 4, Ag 4, and Au 4 species adsorbed on the regular MgO(0 0 1) surface are studied using a density functional method and cluster models embedded in an elastic polarizable environment. The structure of the coinage metal tetramers is only slightly distorted by adsorption on the oxide surface compared to the rhombic-planar arrangement in the gas phase. The most stable adsorption complexes of all three systems feature upright metal planar particles with the M 4 moiety orthogonal to the surface and two metal atoms attached to surface oxygen anions. Au 4 and Cu 4 exhibit substantially stronger binding to the surface than Ag 4.

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