Zigzag equilibrium structure in monatomic wires

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${}^{\mathrm{o}}$). Only in the case of Au, the zigzag geometry can also be stabilized for an intermediate bond angle of 131${}^{\mathrm{o}}$. The relationship between the bond and wire lengths is qualitatively different for the metallic (Au, Cu and, K) and semiconducting (Ca) wires.

4 pages with 3 postscript figures. To appear in Surf. Science (proceedings of the European Conference on Surface Science, ECOSS-19, Madrid Sept. 2000)

References in corpus (3)

• Linear-scaling ab-initio calculations for large and complex systems
• Stiff monatomic gold wires with a spinning zigzag geometry
• Electronic structure and dimerization of a single monatomic gold wire

Cited by in corpus (11)

• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Systematic {\it ab initio} study of the magnetic and electronic properties of all 3d transition metal linear and zigzag nanowires
• Magnetic moment and magnetic anisotropy of linear and zigzag 4{\it d} and 5{\it d} transition metal nanowires: First-principles calculations
• Effect of electron and hole doping on the structure of C, Si, and S nanowires
• Stability of conductance oscillations in monatomic sodium wires
• Structural and electronic properties of Al nanowires: an ab initio pseudopotential study
• Para to Ortho transition of metallic dimers on Si(001)
• Modelling impurity-assisted chain creation in noble-metal break junctions
• Metallic atomic wires on a patterned dihydrogeneted Si(001)
• Peierls Instability and Electron-Phonon Coupling in a One-dimensional Sodium Wire