On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17

Abstract

The lowest energy structures and electronic properties of Pt_n clusters up to n = 17 are investigated by using a genetic algorithm in combination with density functional theory calculations. There are several putative global minimum structures for platinum clusters which have been reported by using different approaches, but a comprehensive study for n = 15–17 has not been carried out so far. Herein, we perform a consensus using GGA (PBE), meta-GGA (TPSS) and hybrid (B3PW91, PBE0, PBEh-3c, M06-L) functionals in conjunction with the Def2-TZVP basis set. New most stable structures are found for Pt₁₆ and Pt₁₇, which are slightly lower in energy than the previously reported global minima. Molecular dynamics simulations show that the clusters are rigid at room temperature. We analyze the structural, electronic, energy and vibrational data of the investigated clusters in detail.