Stabilization of monoatomic gold wires by carbon impurities

The influence of atomic and molecular carbon on the structural and electronic properties of a monoatomic gold wire has been studied by means of projector augmented-wave method (PAW) within density functional theory (DFT). Our calculations show that carbon is able to enhance the stability of linear gold chains with large interatomic separations. The Au-Au spacing at breakage can be as long as ∼4.5 and 6 Å for the wires incorporating atomic (Au-C) and molecular carbon (Au-C₂), respectively. The calculated band structure for nonmagnetic Au-C reveals the presence of one conduction channel for linear chains, but two channels for zigzag-like ones. A close similarity of this behaviour, to that known for a pure gold wire might indicate little influence of carbon on the conduction properties of gold nanowires.