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

Muz I., Kurban M.

INORGANICA CHIMICA ACTA, cilt.477, ss.318-325, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 477
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.ica.2018.03.008
  • Dergi Adı: INORGANICA CHIMICA ACTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.318-325
  • Anahtar Kelimeler: Ab-initio calculations, Structural stability, 2D-3D transition, Chemical bonding, POLYCYCLIC AROMATIC-HYDROCARBONS, SPECTROSCOPIC PROPERTIES, HALONIUM CATIONS, SILICON, PLANAR, RINGS, THERMOCHEMISTRY, SILABENZENES, STABILITY, BORON
  • Ankara Üniversitesi Adresli: Hayır

Özet

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.