Uniform linear chains of group 11 atoms: Do they have a bias towards a Peierls distortion?

Pere Alemany, Miquel Llunell, Enric Canadell

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    3 Citations (Scopus)

    Abstract

    The possible occurrence of a Peierls distortion in metallic uniform linear chains of group 11 atoms is examined on the basis of first-principles DFT calculations and orbital interaction analysis. It is found that, contrary to expectations based on the fact that these systems must possess a half-filled one-dimensional band, none of the three chains of atoms is susceptible to a Peierls dimerization. It is shown that both strong s-z 2 mixing and d 10-d 10 repulsions are at the heart of this unexpected result. The relationship of these results with the presence of uniform silver chains in the recently reported (Ca7N4)[Ag ~1.33] phase is discussed. © 2009 Springer-Verlag.
    Original languageEnglish
    Pages (from-to)85-92
    JournalTheoretical Chemistry Accounts
    Volume123
    Issue number1-2
    DOIs
    Publication statusPublished - 1 Jan 2009

    Keywords

    • Copper
    • DFT calculations
    • Gold
    • Linear chains
    • Peierls distortions
    • Silver

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