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
Abstract:Superatomic clusters offer useful templates displaying distinctive physical and chemical characteristics. Here, we explore the [M@Au 8 (PPh 3 ) 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 Au 4 faces, leading to [M@Au 8 Hg x (PPh 3 ) 8 ] n+ (x = 1, 2). Our results show a weak interaction of about 25 kcal mol −1 per Hg atom, which is mainly of electrostatic character, followed by orbital and London dispersion-type interactions… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.