Growth pattern and electronic property of Si12C12-assembled structures

We report the results of a theoretical study on the Si12C12-assembled structures from the growth pattern and electronic property. The structure and stability of the Si12C12 clusters firstly were investigated to obtain the lowest-energy structure. Then, the study of Si12C12 dimer shows that the 6MR face coalescence between two Si12C12 monomers is preferred over other coalescences. Based on the above results, we systematically studied the stability and electronic properties of assembled structures of (Si12C12)n (n = 2-8). From the point of lowest energy, the more stable Si12C12-assembled structures can be formed by attaching a Si12C12 on 6MR orientation. It is interesting that the lowest-energy two-dimensional structure of (Si12C12)5 occur degenerate with corresponding three-dimensional structures in energy. However, the three-dimensional structures instead of the two-dimensional structure gradually become the most stable structure as the sizes continue to increase. The more interactions on the 6MR between the Si12C12 monomer and other monomer are, the more stable for the (Si12C12)n structure are. Finally, we have demonstrated that the most stable structure can be formed by a Si12C12 monomer combining with eight monomers in the 6MR facing 6MR orientation.