Charge “Skin Behavior” of Gold Superatoms

Abstract

In this work, we investigate the relationship between the charge distribution and electron occupation by exploring neutral gold superatoms Au_<i>n</i> and their anion structures [Au_<i>n</i>]^- (<i>n</i> = 13, 55, and 147). It is shown that there exists "skin behavior" of charge distribution for gold superatoms. For the neutral Au_<i>n</i>, 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 [Au_<i>n</i>]^-, 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.