General principles to high-throughput constructing two-dimensional carbon allotropes Project supported by the National Science Fund for Distinguished Young Scholars, China (Grant No. 51725103) and the National Natural Science Foundation of China (Grant No. 51671193). All calculations have been performed on the high-performance computational cluster in the Shenyang National University Science and Technology Park. |
The optimized structures of graphene allotropes. The yellow bonds in (a)–(c), (f), (g), (i), (j) define the boundary of building blocks. The red bonds are to be rotated in order to construct new structures (see the context). The red carbon atoms in (l)–(n) denote the extra ones. The red carbon atoms in (e), (k), (o)–(t) mark the differences with triangle units. The dashed blue lines mark the primitive cells. |