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 60o).
Only in the case of Au, the zigzag geometry can also be stabilized for an
intermediate bond angle of 131o.
The relationship between the bond and wire lengths is qualitatively different
for the metallic (Au, Cu and, K) and semiconducting (Ca) wires.Comment: 4 pages with 3 postscript figures. To appear in Surf. Science
(proceedings of the European Conference on Surface Science, ECOSS-19, Madrid
Sept. 2000