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Author Pabisiak, Tomasz ♦ Kiejna, Adam ♦ Winiarski, Maciej J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ADSORPTION ♦ ATOMS ♦ CARBON MONOXIDE ♦ CHEMICAL BONDS ♦ DENSITY FUNCTIONAL METHOD ♦ ELECTRON CORRELATION ♦ FERRITES ♦ HEMATITE ♦ IRON OXIDES ♦ MOLECULES ♦ NANOSTRUCTURES ♦ OXYGEN ♦ SURFACES ♦ VALENCE ♦ WORK FUNCTIONS
Abstract The adsorption of small Au{sub n} (n = 1–4) nanostructures on oxygen terminated α-Fe{sub 2}O{sub 3}(0001) surface was investigated using density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) form with Hubbard correction U, accounting for strong electron correlations (PBE+U). The structural, energetic, and electronic properties were examined for two classes of the adsorbed Au{sub n} nanostructures with vertical and flattened configurations. Similarly to the Fe-terminated α-Fe{sub 2}O{sub 3}(0001) surface considered in Part I, the flattened configurations were found energetically more favored than vertical ones. The binding of Au{sub n} to the O-terminated surface is much stronger than to the Fe-termination. The adsorption bonding energy of Au{sub n} and the work function of the Au{sub n}/α-Fe{sub 2}O{sub 3}(0001) systems decrease with the increased number of Au atoms in a structure. All of the adsorbed Au{sub n} structures are positively charged. The bonding of CO molecules to the Au{sub n} structures is distinctly stronger than on the Fe-terminated surface; however, it is weaker than the binding to the bare O-terminated surface. The CO molecule binds to the Au{sub n}/α-Fe{sub 2}O{sub 3}(0001) system through a peripheral Au atom partly detached from the Au{sub n} structure. The results of this work indicate that the most energetically favored sites for adsorption of a CO molecule on the Au{sub n}/α-Fe{sub 2}O{sub 3}(0001) systems are atoms in the Au{sup 0.5+} oxidation state.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-01-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 4


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