Ab initio pseudopotential calculations of infinite monatomic chains of Au, Al, Ag, Pd, Rh, and Ru -: art. no. 035423

Ab initio pseudopotential total-energy calculations on infinite monatomic chains of Au, At, Ag, Pd, Rh, and Ru were performed within the local-density approximation. We used the frozen phonon approximation to study the stability of these chains as a function of strain. Within a window of strains the An, At, Ag, Pd, and Rh linear chains are stable with respect to q = pi/a deformations. For large strains all the chains dimerize. All the chains exibit at least one zero-strain zigzag stable equilibrium configuration, and Au, At, and Rh zigzag chains exibit two. The ideal strengths of the different chains were calculated. The stability of the chains is discussed in connection with the electronic structure.