Structural prediction of (Au20)N (NÂ =Â 2-40) clusters and their building-up principle

► Geometric structures of (Au20)N (N = 2-40) clusters are predicted. ► The building-up principle of (Au20)N clusters is very novel. ► (Au20)N clusters are close-shell in geometry at N = 5, 20, and 35. ► The intermolecular potential between Au20 molecules is highly anisotropic.