  This paper focuses on the performance of the storage of Li and the stability
of the hybrid structure of different lattice planes of the silicon clusters and
graphene by the first-principle theory. In this paper, we calculate the binding
energy, adsorption energy and PDOS of the hybrid structure of the different
height and size of the silicon clusters and graphene. We figure out that there
can form strong Si-C bonds between the silicon cluster and graphene.
Especially, the hybrid structure of the silicon clusters with plane (111) and
graphene performs best with the highest formation energy and the outstanding
stability. According to the calculation of Li absorption energy, we conclude
that the location of the silicon cluster near the graphene has higher
possibility and higher absorption energy of the Li storage, with the reason
that the charge transfer between the lithium and the carbon and the silicon.
Because of the graphene used, the deformation of the interface of the silicon
clusters can be obviously reduced during the absorption of Li, which brings
about a good future for the hybrid structure using for the battery anode
materials.
