Structure of gold monoatomic wires connected to two electrodes

In this work, we present calculations concerning the stability of infinite monoatomic Au wires and finite Au wires between electrodes. For the systems with the electrodes, that we represent by FCC slabs with (0 0 1) surfaces, the total energy calculations have been performed with a spd non-orthogonal tight-binding Hamiltonian. For the infinite wires, the calculations were also compared to semi-empirical and first principle ones. For the infinite wires and small enough inter-atomic distances, we find that a zig-zag structure is most stable than the linear one, in agreement with previous calculations. For the system between electrodes, one gets an almost concave or a symmetric broken edges structure depending on the inter-atomic distance.