Mechanical and electronic properties of metal chain nanowires

Cataloged from PDF version of article.The fabrication of stable gold monoatomic chains suspended between two gold electrodes is one of the milestones in nanoscience and technology, since miniaturization of the electronic components is one of the great importance in development and improvement of new devices in nanoelectronic. Monoatomic chain nanowires show unusual mechanical and electronic properties such as quantized conductance and much stiff bonds compare to the ones in bulk. Ohnishi et al. [1], has visualized the monoatomic chains by using transmission electron microscopy (TEM). At the same time, Yanson et al [2], have produced the monoatomic chains and they measured its conductance. In the bond length measurement of monoatomic chains, unusually long interatomic lengths have been observed compare to interatomic distances in the bulk and dimer. In order to understand the nature of bonding and unusual structural properties, in this thesis, mechanical and electronic properties of metal chain nanowires are investigated from first principles by using pseudopotential plane wave calculations. Six different metals (Au, Ag, Al, Cu, Pt and Na) are studied in detail. All metals under study show two wire structure which are linear and zigzag structure. Au, Al and Pt show two different zigzag structure. All the wires are metallic. Relative stabilities are investigated by calculating the tension corresponding to apply force to keep the wire at a specific length. Au and Pt have bigger breaking force at breaking point relative to other metallic wires. In this thesis, effect of H, H2 and C impurities on mechanical and electronic properties of Au monoatomic chains are also studied. In wires with H and C impurities, wire under tension break from Au-Au bond away from the impurity. However, wire break from Au-H bond in H2 system. Except from Au-H system, wire become insulator when it contain C or H2 impurities. Before breaking, Au-impurity-Au bond length is in the range of long interatomic distance observed in experiment. So, the presence of an impurity can explain the observed long interatomic distances. However, changing of bond lengths and breaking bond during the stretching of wire depends on the type of impurity. If one stretch the Au-H system, all bond lengths increase in the same amount before breaking. However in Au-C system, Au-Au bond length away from the C impurity increase much more than other bonds. It is shown that absorption of impurity atoms modify the stiffness of the bonds in the wire. This related to the charge transfer from Au to impurity (for H and C). In H and C systems, wire break from Au-Au bond away from the impurity. However in H2 system, wire break from Au-H bond.Çakır, DenizM.S