Abstract
Abstract Three low-energy prototypes of alloyed two-shell nanowires AgmAun have been investigated with density functional band structure calculations, using a plane wave basis set and norm-conserving pseudopotentials. All optimised structures are local minima of the heat of formation, Hf, with reference to the pure bulk crystalline phases. Especially for low Ag contents, the curved wire surfaces are of comparable energy as the unreconstructed free flat (111) surfaces; thus, wires and flat surfaces can coexist. Alloyed nanowires with low Ag contents are even more stable than the corresponding pure Au or Ag analogues. For the most stable thin wires, negative values of the enthalpy of mixing are obtained which signify full miscibility over the whole compositional range. When including the constitutional entropy, the minimum of the free energy is shifted to higher Ag contents; thus, it is concluded that the Ag: Au ratio can be influenced by the preparation conditions.
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