Abstract
Pt1Si12−, Pt1Si12, and Pt1Si12+ adopt hexagonal prism- or pentagonal prism-based geometries. Pt2Si12− holds a C4v symmetric Pt-endohedral cage-like geometry with a face-capping Pt atom, while Pt2Si12 and Pt2Si12+ have a Pt-endohedral bicapped Si10 pentagonal prism with an edge-capping Pt atom. Interestingly, the C2v symmetric Pt-endohedral tritruncated trigonal bipyramid is confirmed as the global minima of Pt3Si12−, Pt3Si12, and Pt3Si12+. Both anionic and neutral Pt4Si12 clusters adopt a Pt-capped tritruncated trigonal bipyramid, whereas cationic Pt4Si12 possesses a Pt-endohedral Si12 hexagonal prism with three face-capping Pt atoms. Impressively, Pt2Si12− and Pt3Si12− exhibit σ plus π double bonding characters.
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