Stability of Gold and Platinum Nanowires on Graphite Edges |
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Authors: | Germán José Soldano Paola Quaino Dr Elizabeth Santos Dr Wolfgang Schmickler Prof Dr |
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Institution: | 1. Institute of Theoretical Chemistry, Ulm University, Albert Einstein Allee 11, 89069 Ulm (Germany), Fax: (+49)‐731 5022819;2. PRELINE‐ Universidad Nacional del Litoral, Santiago de Estero 2829, 3000 Santa Fe (Argentina);3. Facultad de Matemáticas, Astronomìa y Fìsica, IFEG‐CONICET, M. Allende y Haya de la Torre, 5000 Córdoba, Universidad Nacional de Córdoba (Argentina) |
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Abstract: | The stability of coinage and noble metal nanowires supported on graphite steps is examined by density functional theory. In particular, we study the stability of supported gold and platinum wires and compare their chemical properties with those of surfaces and bare wires. A substantially stronger bond with graphite was found for platinum wires due to unfilled antibonding states, which are occupied in the case of gold. This difference has direct consequences for the adsorption of hydrogen. This reaction can occur either on the wire or directly on graphite steps. In the case of gold, the reaction is favoured on steps, while on platinum wires, it has no thermodynamical preferences. Our results suggest that, in early stages of wire formation, hydrogen could desorb gold from graphite, but not platinum. |
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Keywords: | density functional calculations electronic structure graphite nanomaterials |
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