Chemical Physics Letters, Vol.699, 218-222, 2018
Probing the structural evolution and bonding properties of PtnC2-/0 (n=1-7) clusters by density functional calculations
We present a theoretical investigation on the structural evolution and bonding properties of PtnC2-/0 (n = 1-7) clusters using density functional theoretical calculations. The results showed that both anionic and neutral PtnC2 (n = 1-7) clusters primarily adopt 2D planar chain-shaped or ring-based structures. The two C atoms directly interact with each other to form a CAC bond for n = 1-3, while the two C atoms are separated by the Pt atoms for n = 4-7, except for neutral Pt5C2. Pt4C2- anion and Pt4C2 neutral both show r plus p double delocalized bonding patterns. (C) 2018 Elsevier B. V. All rights reserved.