dc.contributor.author
Bahn, S. R.
dc.contributor.author
López, Núria (López Alonso)
dc.contributor.author
Norskov, J. K.
dc.contributor.author
Jacobsen, K. W.
dc.date.issued
2010-01-22T11:58:52Z
dc.date.issued
2010-01-22T11:58:52Z
dc.identifier
https://hdl.handle.net/2445/10808
dc.description.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.
dc.format
application/pdf
dc.publisher
The American Physical Society
dc.relation
Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.66.081405
dc.relation
Physical Review B, 2002, vol. 66, núm. 8, p. 081405-1-081405-4
dc.relation
http://dx.doi.org/10.1103/PhysRevB.66.081405
dc.rights
(c) The American Physical Society, 2002
dc.rights
info:eu-repo/semantics/openAccess
dc.source
Articles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject
Teoria del funcional de densitat
dc.subject
Materials nanoestructurats
dc.subject
Propietats de la matèria
dc.subject
Density functional theory
dc.subject
Nanostructured materials
dc.subject
Properties of matter
dc.title
Adsoption-induced restructuring of gold nanochains
dc.type
info:eu-repo/semantics/article
dc.type
info:eu-repo/semantics/publishedVersion
