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Zigzag equilibrium structure in monatomic wires

Daniel Sanchez-Portal·Emilio Artacho·Javier Junquera·Alberto Garcia·Jose M. Soler
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Abstract

We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca in linear and a planar-zigzag geometries. For Cu and Au wires, the zigzag distortion is favorable even when the linear wire is stretched, but this is not observed for K and Ca wires. In all the cases, the equilibrium structure is an equilateral zigzag (bond angle of 60$^{\rm o}$). Only in the case of Au, the zigzag geometry can also be stabilized for an intermediate bond angle of 131$^{\rm o}$. The relationship between the bond and wire lengths is qualitatively different for the metallic (Au, Cu and, K) and semiconducting (Ca) wires.

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Daniel Sanchez-Portal, Emilio Artacho, Javier Junquera, Alberto Garcia, Jose M. Soler. 2000-10-31. Zigzag equilibrium structure in monatomic wires. https://doi.org/10.1016/s0039-6028(01)00875-5

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