Fig 7. The variation in the potential energy and
temperature for the Li adatom decorated substrates for a) SV silicene
and b) SW silicene at 300 K
3.4
H2 adsorption on Li Decorated Defective
Silicene
In order to model H2 adsorption onto the lithium
decorated silicene substrates, H2 molecules were
symmetrically placed at a height of 2 Å above Li decorated SV silicene
and Li decorated SW silicene and were allowed to relax. The relaxed
configurations can be observed in Fig. 8 respectively.