Figure 1
From: Slippage in stacking of graphene nanofragments induced by spin polarization
Comparison of optimized structures between the spin-polarized and the closed-shell stacked bilayer rhombic graphene nanofragments.
Graphene fragments are drawn in tube models, where the orange one represents the lower fragment and the light gray one represents the upper fragment. (a) The top view of the obtained energetically most favorable conformation and its spin density describing an S = 0 spin-polarized electronic structure. The red isosurface is for the up spin and the blue isosurface is for the down spin. (b,c) Detailed stacking patterns of the spin-polarized and the closed-shell stacked conformation, respectively. To give a comparison between two stacking structures, the atoms of the lower and upper fragments are marked by orange dots and gray dots, respectively. The red arrow and the gray circle pointed out a horizontal displacement about 0.82 Å of the upper fragment in b compared with that in c. (d) The top view of the closed-shell stacking.
