A comparative first-principles study of orbital hybridization in two-dimensional C, Si, and Ge

Shaoqing Wang
  • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry
  • DOI: 10.1039/c0cp02966a

Partial orbital hybridization in two-dimensional phases

What is it about?

The information on orbital hybridization is very important to understand the structural, physical, and chemical properties of a material. Results of a comparative first-principles study on the behaviours of orbital hybridization in the two-dimensional single-element phases by carbon, silicon, and germanium are presented.

Why is it important?

We demonstrate that the valence electronic orbital in the two-dimensional hexagonal crystals of Si and Ge shows sp3-like behaviour for the partial hybridization of s and pz, which leads to their different lattice configurations to graphene. The role of ?-bonds in stabilizing the flat configuration of graphene is also discussed.

The following have contributed to this page: Shaoqing Wang