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• W2008555786 abstract "Adsorption of gold atoms and clusters $(N=6)$ on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three grouped nitrogen atoms, and a substitutional doping by N or B. Results for Au and ${mathrm{Au}}_{6}$ indicate that the surface vacancy can form chemical bonds with Au as the three nearby carbons align their dangling bonds towards the gold particle (binding energy 2.4--$2.6phantom{rule{0.3em}{0ex}}mathrm{eV}$). A similar chemically saturated holelike construction with three pyridinic N atoms results in a significant polarization interaction (1.1--$1.2phantom{rule{0.3em}{0ex}}mathrm{eV}$), whereas the binding with the perfect graphite surface is weak $(ensuremath{sim}0.3phantom{rule{0.3em}{0ex}}mathrm{eV})$. The corresponding energies for the $mathrm{B}∕mathrm{N}$ substituted surface are 0.8--$1.2phantom{rule{0.3em}{0ex}}mathrm{eV}$ (B) and 0.2--$0.6phantom{rule{0.3em}{0ex}}mathrm{eV}$ (N), and the N impurity donates charge to $mathrm{Au}∕{mathrm{Au}}_{6}$. Several ${mathrm{Au}}_{6}$ isomers have been tested in different orientations on substrate, and the triangular gas-phase geometry $({D}_{3h})$ standing on its apex is a low-energy configuration (N substitution is an exception). In general, coordination through corner atoms is energetically favorable. For the surface vacancy, the presence of gold particles leads to a significant surface reconstruction, whereas the pyridinelike defect appears rigid. There is no significant charge transfer, and the net charge on ${mathrm{Au}}_{6}$ ranges between $ensuremath{-}0.2e$ and $0.1e$." @default.
• W2008555786 created "2016-06-24" @default.
• W2008555786 creator A5020046323 @default.
• W2008555786 creator A5063386882 @default.
• W2008555786 date "2006-10-06" @default.
• W2008555786 modified "2023-09-23" @default.
• W2008555786 title "Density functional study of gold atoms and clusters on a graphite (0001) surface with defects" @default.
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• W2008555786 doi "https://doi.org/10.1103/physrevb.74.165404" @default.
• W2008555786 hasPublicationYear "2006" @default.
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