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arXiv · 1009.0243

Semiconducting chains of gold and silver

Frederico Fioravante·R. W. Nunes
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Abstract

The authors introduce a geometry for ultrathin Au and Ag wires that ab initio calculations indicate to be more stable than previously considered planar geometries for these systems, by about 0.1 eV per atom. This structure is insulating for both metals and for related Ag_(0.5)-Au_(0.5) alloys, with gaps of 1.3 eV for Au, 0.8 eV for Ag, and varying between 0.1 eV and 1.9 eV for the alloys. The insulating nature of the geometry is not a result of Peierls instabilities, and is analyzed in terms of an interplay between geometric and electronic structure effects.

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Frederico Fioravante, R. W. Nunes. 2010-09-01. Semiconducting chains of gold and silver. https://doi.org/10.1063/1.2820450

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