Probing the geometric structures and electronic properties of anionic and neutral Pt3C2 clusters by density functional calculations

摘要

We present a theoretical investigation on the geometric structures and electronic properties of Pt3C2/0. The results showed that both anionic and neutral Pt3C2 adopt PtC2 planar triangular structures with each C atom coordinating with two Pt atoms. Additionally, Pt3C2- anion and Pt3C2 neutral both show aromaticity. Bond lengths, bond orders, and constant electronic charge densities of Pt3C2/0 suggest that the strong interactions between the two C atoms play vital roles in their structural stability. NPA charge distributions of anionic and neutral Pt3C2 are different. Furthermore, both Pt3C2 anion and Pt3C2 neutral have sigma plus pi double bonding patterns. (C) 2018 Elsevier B.V. All rights reserved.