Structural characteristics and chemical reactivity of gold-based clusters Au_n (n = 16, 17) toward lone pairs

Gold and gold-based clusters are still receiving special attention owing to their diverse applicability. Density functional theory (DFT) calculations were employed to investigate the structures, the lone-pair affinity of some small Au_n clusters (n = 16, 17, and the effects of chromium dopant on their properties. Regarding Au₁₆, the boat-like C_s conformation and the hollow T_d form are found to be energetically quasi-degenerate and strongly competing as the ground state. In terms of Au₁₇, a star-like cage is computed to be more stable than the putative global minimum reported in preceding studies. Given Au₁₆Cr isomer, a novel structure for the lowest energy is proposed. Binding energies of these species with CO, NH₃, and PH₃ ligands are also provided as an in-depth reference to the literature. Present results altogether encourage further theoretical implementations, e.g., CCSD(T) and experimental probes, e.g., the infrared, to validate the findings, thus harnessing the potentiality of the complexes.