期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1195, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.comptc.2020.113091
关键词
Geometrical structures; Electronic properties; Bonding characters; Density functional theory calculations
资金
- Natural Science Foundation of Shandong Province, China [ZR2018BB040]
- Open Funds of Beijing National Laboratory for Molecular Sciences [Z191100007219009, BNLMS201804]
- Research Start-up Funds (Doctoral Science Foundation) of Heze University [XY18BS02]
This study investigates the geometric structures of platinum-silicon clusters, revealing different geometries and most stable configurations in various ionic states. Interestingly, some platinum-silicon clusters exhibit sigma plus pi double bonding characters.
Pt1Si12-, Pt1Si12, and Pt1Si12+ adopt hexagonal prism- or pentagonal prism-based geometries. Pt2Si12- holds a C-4v symmetric Pt-endohedral cage-like geometry with a face-capping Pt atom, while Pt2Si12 and Pt2Si12+ have a Pt-endohedral bicapped Si-10 pentagonal prism with an edge-capping Pt atom. Interestingly, the C-2v 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 Si-12 hexagonal prism with three face-capping Pt atoms. Impressively, Pt2Si12- and Pt3Si12- exhibit sigma plus pi double bonding characters.
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