292
E.F. Sheka et al.
Fig. 16.3 The stress-versus-strain dependences of the tensile deformation of the (5, 5) NGr
molecule with the different chemical modification in two deformation modes. Nake molecule (top);
H 1 -terminated edges (middle); H 2 -terminated edges (bottom)
Table 16.1 Young’s modules for (5, 5) NGr with different configuration of edge atoms, TPa
Mode
Bare edges
H 1 -terminated edges
H 2 -terminated edges
Zigzag
1.05
1.09
0.92
Armchair
1.06
1.15
0.95
16.4 Topological Character of the Odd Electron Correlation in
Graphene
The performed computations have revealed that the correlation of the odd electrons
of the studied molecules changes quite remarkably in the course of the deformation.
This result can be illustrated by the evolution of the total number of effectively unpaired electrons N D during the deformation. The N D value is a direct characteristic
E.F. Sheka et al.
Fig. 16.3 The stress-versus-strain dependences of the tensile deformation of the (5, 5) NGr
molecule with the different chemical modification in two deformation modes. Nake molecule (top);
H 1 -terminated edges (middle); H 2 -terminated edges (bottom)
Table 16.1 Young’s modules for (5, 5) NGr with different configuration of edge atoms, TPa
Mode
Bare edges
H 1 -terminated edges
H 2 -terminated edges
Zigzag
1.05
1.09
0.92
Armchair
1.06
1.15
0.95
16.4 Topological Character of the Odd Electron Correlation in
Graphene
The performed computations have revealed that the correlation of the odd electrons
of the studied molecules changes quite remarkably in the course of the deformation.
This result can be illustrated by the evolution of the total number of effectively unpaired electrons N D during the deformation. The N D value is a direct characteristic