Charge "Skin Behavior" of Gold Superatoms.

In this work, we investigate the relationship between the charge distribution and electron occupation by exploring neutral gold superatoms Aun and their anion structures [Aun]- (n = 13, 55, and 147). It is shown that there exists "skin behavior" of charge distribution for gold superatoms. For the neutral Aun, there are negative charges of -0.1 e, -0.54 e, and -1.16 e distributed in the surface area of 1D5 SAMOs of Au13, 1F12 1G15 SAMOs of Au55, and 2D6 1H22 2F14 1I6 3S2 1J6 1I8 1J4 3P1 SAMOs of Au147, respectively. For the anion [Aun]-, more negative charges of -1.08 e, -1.55 e, and -2.14 e are distributed in the surface area of 1D SAMO of [Au13]-, 1G SAMO of [Au55]-, and 3P SAMO of [Au147]-. In addition, adding an electron will cause the SAMOs rearrangement and enhance the geometric symmetry of superatoms, especially in [Au13]- and [Au55]-. Our findings provide a new perspective on microelectronic structure in understanding the skin effects.