Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters

Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden–Fletcher–Goldfarb–Shanno algorithm and basin hopping scheme to navigate a potential energy surface. The Au(20) nanocluster was used for calibration as its global minimum structure is well-known. Furthermore, Au(18)Ag(2) and Au(15)Ag(5) were simulated for illustration of the algorithm performance. The work shows encouraging results and, particularly, underlines proper accuracy of PM7 as applied to this type of heavy metal systems. The reported dataset motivates to use the benchmarked method for studying potential energy surfaces of manifold systems and locate their global-minimum atomistic configurations.