Impurity-driven structural deformations in 2D- and 3D-ordered gold nanowires

Density functional theory is used to explore the adsorption of light impurities (O, O2 and CO) on the ordered atomic structures that self organize during the late stages of tensile deformation of gold nanowires. Because such ordering precedes the formation of the single atom chain, adsorption at this stage may critically alter the formation and/or the properties of the single atom chain itself. Two particular structures are investigated: the 3-dimensional “Triangular110” and the 2-dimensional “ZigZag”. The absorbed molecules produce significant changes in the structure of the nanowires and exhibit a wide range of adsorption energies.