Pure Au 13 and Cu 13 clusters have been extensively studied due to their applications in catalysis. The geometries of Au 13 , Au 12 Cu and Cu 13 were obtained from the study done by Du et. al. to investigate structural evolution of transition metal-doped gold clusters of type Au 12 M where M = 3d-5d elements across the periodic table. The structure of Cu 12 Au was generated using the genetic algorithm package ABCluster which employes the Articial Bee Colony (ABC) algorithm. Lowest energy structure of Cu 12 Au was obtained using the technique adopted in the work done to study the minimum energy structures of metal clusters of the type Au m Cu n where m+n=13. Density functional calculations utilizing the generalized gradient approximations (GGA) functional are widely employed due to their computational efficiency, but it overestimates the binding energy of O 2 on gold clusters in comparison to energies obtained using CCSD(T). But DFT calculations using the Minnesota functionals M06 and M06-L have proven to be effective for theoretical investigations of nanoscale gold catalysis. These functionals avoid the overestimation of bond energies, thereby accurately depicting the 2D-to-3D structural transition in gold clusters. Karanjit et al showed that employing M06 functionals using anionic Au 8 clusters is an appropriate model to investigate the aerobic oxidation of methanol on PVP supported gold clusters. All calculations were performed using the Gaussian16 program and structures were generated using the VMD package. All intermediates were confirmed with no imaginary frequency, and transition state with only one imaginary frequency corresponding to the reaction coordinate of that step. The transition states were further confirmed with intrinsic reaction coordinate calculations connecting to the local minimas on either side of the saddle point.