Quantum-chemical study of the effect of ligands on the structure and properties of gold clusters

On the variation of cluster core characteristics by an endohedral atom. Shape variation in 8-ce [EAu4(PPh3)4]2+ (E = N, P, As, Sb) clusters

“…47 We employed the triple-z Slater basis set, plus two polarization functions (STO-TZ2P) for valence electrons, within the generalized gradient approximation (GGA) according to the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional 48,49 because of its reliable performance at reasonable computational cost for similar clusters, leading to accurate geometrical parameters in good agreement to experimental results. [50][51][52][53] London dispersion correction to DFT via Grimme's empirical dispersion correction with the Becke-Johnson damping functions, D3(BJ), was employed for all the calculations. 54,55 A similar level of theory has been employed in related medium-sized gold nanoclusters.…”