Nature of mercury inclusion in intermediate 6-valence electron [M@Au8Hgx(PPh3)8]n+ (M = Au, Pd, Pt; x = 0-2) protected gold superatoms: Insights from relativistic density functional theory calculations

Superatomic clusters offer useful templates displaying distinctive physical and chemical characteristics. Here, we explore the [M@Au8(PPh3)8]n+ (M = Au, n = 3; Pd, Pt, n = 2) robust framework to gain an understanding of the nature of the inclusion of mercury atoms at Au4 faces, leading to [M@Au8Hgx(