Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study

The atomic and electronic structure of uniformly and nonuniformly mixed Au-Co nanowires have been studied using the ab initio molecular dynamics method. The effect of elastic stretching/contraction deformations on the stability and electronic properties of mixed Au-Co nanowires has been studied. It is established that Co dimers are formed in a nonuniformly mixed nanowire. The formation of CO₂ dimers results in a non-uniform distribution of the electron density and interactomic distances along the wire and leads to accelerated rupture of the wire between Au atoms under stretching. Only a uniformly mixed Au-Co nanowire composed of regularly alternating Au and Co atoms is stable under stretching up to large interactomic distances.