Density-functional global optimization of gold nanoclusters

摘要: The structure of gas-phase gold clusters size $\ensuremath{\sim}20$ is studied by density-functional global optimization in the full configuration space. putative minimum ${\mathrm{Au}}_{20}$ confirmed to be a tetrahedron $({T}_{d})$ independently choice exchange-correlation functional, whereas low-lying excited states depends on theoretical approach. peculiar stability ${T}_{d}$ rationalized terms synergic effects $s\text{\ensuremath{-}}d$ hybridization and electronic shell closure. Calculations ${\mathrm{Au}}_{16}$ ${\mathrm{Au}}_{18}$ show that possibly represents ``unicum'' sequence clusters.