Lattice vibration and thermodynamical properties of a single-layer graphene in the presence of vacancy defects
Li Sha1, Lv Zeng-Tao1, 2, †
       

(a) Lattice structure of ideal graphene with the lattice constant a = 1.42 Å and the primitive vectors a1 and a2. The primitive cell contains two kinds of atoms labeled by A and B. (b) A supercell contains 112 atoms, with two basis vectors b1 = 12ai and along the armchair and zigzag directions, respectively; (c) Single vacancy V1(5-9); (d) Double vacancy V2(5-8-5). (e) Triple vacancy V3(5-10-5). (f) Quadruple vacancy V4(555-9). The dashed lines and the open circles represent the missing bonds and carbon atoms, respectively.