3. Results and
discussion
3.1 Pristine and Defective
Silicene
The pristine silicene monolayer made up of 32 atoms was relaxed and the
relaxed configuration can be seen in Fig. 1. As seen in Fig. 1, the
silicene monolayer consists of repeating six-membered hexagonal rings
made up of Si-Si bonds of length 2.27 Å. A slight periodic buckling can
be observed in the structure which is caused due to the Si-Si
hybridization in silicene being a mix of sp2 and
sp3. [50] and was measured to be 0.44 Å. This
mixed hybridization can also be seen in the measured Si-Si bond angle
i.e. 116o which lies between the bond angles of
sp2 (120o) and sp3(109.47o) hybridized structures. The buckling can also
be explained through the pseudo Jahn-Teller instability that exists in
each of the planar six-membered rings in silicene [50, 51].