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Top and side views of initial and optimized structures of interest (rectangles show unit cells used in the calculations): (a) model of C linear adsorption on graphene (similar initial models apply for all other elements: N, B and O) and (b) optimized 585 ELD, (c) optimized N-585 ELD, (d) optimized B linear adsorption on graphene within a unit cell, and (e) optimized O linear adsorption on graphene within a unit cell.
Designed models and optimized structures for C and N linear adsorption on graphene at various densities. (a) and (c) Top views of the initial model within one unit cell (the adatoms are outlined by red dashed rectangles): the adsorption density is (a) 50%, resp. (c) 75%. The optimized C-ELD structures are shown in supercells doubled in size along the ELD direction: (b) 50% and (d) 75% (the pentagonal rings are colored red, the heptagonal rings blue, and the hexagonal rings in the ELD direction grey). The optimized structures of the N system are shown in: (e) 50% within a unit cell and (f) 75% within doubled supercells in the ELD direction. The two insets in (e) show two lateral views of a B-B pair.
Three dimer adsorption patterns on graphene: (a) the next-neighbor N dimer or arm dimer and (b) its optimized configuration, (c) the near-neighbor N dimer and (d) its optimized configuration, and (e) the parallel N dimers. (f) Stable configuration for C dimers on graphene with arm, near-neighbor, and parallel dimers patterns.
The relative total energies of some typical N dimer adsorptions on graphene.
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