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 Au 16 , 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 Au 17 , a star-like cage is computed to be more stable than the putative global minimum reported in preceding studies. Given Au 16 Cr isomer, a novel structure for the lowest energy is proposed. Binding energies of these species with CO, NH 3 , and PH 3 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.