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Title: Adsoption-induced restructuring of gold nanochains
Author: Bahn, S. R.
López, Núria (López Alonso)
Norskov, J. K.
Jacobsen, K. W.
Keywords: Adsorció
Teoria del funcional de densitat
Materials nanoestructurats
Propietats de la matèria
Density functional theory
Nanostructured materials
Properties of matter
Issue Date: 2002
Publisher: The American Physical Society
Abstract: The chemical properties of single-atomic chains of gold atoms are investigated using density functional calculations. The nanochains are shown to be unusually chemically active with strong chemisorption of oxygen atoms and carbon monoxide. The chemisorption energies vary significantly with the strain/stress conditions for the chain. Oxygen atoms are found to energetically prefer to get incorporated into a chain forming a new type of gold-oxygen nanochain with a conductance of one quantum unit. We suggest that the long bond lengths observed in electron microscopy investigations of gold chains can be due to oxygen incorporation.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2002, vol. 66, núm. 8, p. 081405-1-081405-4
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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