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

We located the geometric structures of (Au20)N (N = 2–40) clusters using the basin-hopping method and multiple-center Lennard-Jones model potential. Some magic number structures have been observed, among which (Au20)5 is a close-shell five-membered ring, (Au20)20 is a hollow-cage, and (Au20)35 is a double-cage in which the two cages share a five-membered ring. Moreover, the building-up principle of (Au20)N clusters is significantly different from that of the other molecular or atomic clusters. The orientational effect on Au20–Au20 potential is much greater compared to that on C60–C60 potential.