Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition

Abstract

In this study, we studied the structural and electronic properties in the SinC5-nH8 (n = 0-5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8 , SiC4H8 , Si2C3H8 , Si3C2H8 , Si4CH8 and Si5H18 stoichiometries at the B3LYP/3-21G level of theory. The lowest isomers were recalculated at the CCSD(T)/CBS//B3LYP/6-311++G** level of theory. It was shown that Si2C3H8 structure is more stable than the other structures with high ionization potential and HOMO-LUMO energy gap. We also showed the 2D-3D that transition, which occurs only at n = 3, is due to stronger C-C sigma bonds compared to weaker C-Si and Si-Si a bonds. The results were found in good agreement with available experimental findings. (C) 2018 Elsevier B.V. All rights reserved.