Structural characteristics and chemical reactivity of gold-based clusters Aun (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 Aun clusters (n = 16, 17, and the effects of chromium dopant on their properties. Regarding Au16, the boat-like Cs conformation and the hollow Td 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.