Global Structure Optimization of Pt Clusters Based on the DFT-calibrated Modified Empirical Potentials

The geometry of platinum clusters Ptn (n = 2–10, 13, 19, 24, 38, 55 and 75) was optimized at the UBLYP/CRENBS, UBPW91/CRENBS, UBPW91/LANL2DZ and UPBE0/LANL08 levels for different spin states in order to establish their structure, thermodynamic properties, and obtain reference data for the calibration of interatomic potentials. The optimized cluster structures and energies were used to elaborate the atomic parameters of the empirical potentials of Gupta and Sutton-Chen, and modified versions of these potentials SCG5 and SCG5A developed for better description of medium-range interactions. The new DFT-calibrated potentials were used for the global optimization of cluster structure in the broad nuclearity range of n = 3–150 using the modified methods of Artificial Bee Colony (ABC) and Metropolis Monte Carlo Simulated Annealing (MMC-SA). Optimization was performed using the original code GLOBUS that implements local and global optimization methods in conjunction with various empirical potentials and their modi...