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

Abstract

Abstract In this study, we studied the structural and electronic properties in the Si n C 5 - n H 8 (n = 0–5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8, Si C 4 H 8 , Si 2 C 3 H 8 , Si 3 C 2 H 8 , Si 4 CH 8 and Si 5 H 8 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 Si 2 C 3 H 8 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 σ bonds compared to weaker C–Si and Si–Si σ bonds. The results were found in good agreement with available experimental findings.