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 CO$_2$ 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.