The puzzling stability of monatomic gold wires

We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by transmission electron microscopy. The methods used include thermodynamics, classical many-body force simulations, local density and generalized gradient electronic structure calculations as well as ab initio simulations including the two tips. The wire thinning is well explained in terms of a thermodynamic tip suction driving migration of surface atoms from the wire to the tips. For the same reason the monatomic wire becomes progressively stretched. Surprisingly, however, all calculations so far indicate that the stretched monatomic gold wire should be unstable against breaking, contrary to the apparent experimental stability. The possible reasons for this stability are discussed. (C) 1999 Elsevier Science B.V. All rights reserved