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• W2054201700 abstract "Significant current interest exists in the catalytic growth of carbon (C) nanotubes on clusters of transition metal catalysts. Here we focus on the elemental energetics for the atomistic rate processes involved in the initial stages of the growth by studying a C atom on a nickel (Ni) magic cluster $({mathrm{Ni}}_{38}),$ which preserves fcc geometry, and three low-index extended Ni surfaces. Our methods are based on density-functional theory. The binding energies of a C atom on the extended Ni surfaces and the corresponding facets on the Ni cluster have been obtained and compared. In spite of the large difference in the curvature, the preference order of the adsorption sites for both the cluster and the extended surfaces is unchanged, which shows that among the stable (100), (111) hcp, and (111) fcc sites the (100) has the lowest energy. The diffusion barriers for a C atom on the three low-index surfaces, namely (100), (110), and (111), have also been obtained, with the highest mobility on the Ni(111) surface." @default.
• W2054201700 created "2016-06-24" @default.
• W2054201700 creator A5003514864 @default.
• W2054201700 creator A5040306773 @default.
• W2054201700 creator A5045309022 @default.
• W2054201700 creator A5051685037 @default.
• W2054201700 date "2004-05-28" @default.
• W2054201700 modified "2023-09-25" @default.
• W2054201700 title "Adsorption of a carbon atom on the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Ni</mml:mi></mml:mrow><mml:mrow><mml:mn>38</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>magic cluster and three low-index nickel surfaces: A comparative first-principles study" @default.
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• W2054201700 doi "https://doi.org/10.1103/physrevb.69.205413" @default.
• W2054201700 hasPublicationYear "2004" @default.
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