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. 2016 Dec 16;120(51):29463–29475. doi: 10.1021/acs.jpcc.6b09532

Table 2. Size (x-Length, y-Length in Å) Dependence of the Corresponding Conductivities along the Perpendicular (σx) and Parallel (σy) Directions to the Zigzag Edges in Units of Inline graphic, Together with the LUMO–HOMO (L–H) Gap in eV, for Dots (in Bold) and Antidots (with Holes, h); Non-Passivated (Underlined), and Fully Passivated (Normal Font, No underline)a.

structure x-length (Å) y-length (Å) Inline graphic Inline graphic L–H (eV)
6A × 8Z 26.438 21.397 0.28 0.18 0.110
4 holes no hydrogen 26.438 21.397 0.44 0.16 0.165
6 holes no hydrogen 26.438 21.397 0.44 0.17 0.111
10A × 10Z 43.320 26.454 2.60 0.45 0.147
9 holes orthogonal no H 43.320 26.454 11.10 4.09 0.022
9 holes oblique no H 43.320 26.454 2.46 0.51 0.090
9 h orthogonal with H 43.320 26.454 2.61 0.45 0.084
9 h oblique with H 43.320 26.454 2.85 0.48 0.100
12A × 16Z 51.980 41.334 4.99 1.86 0.170
15 h no hydrogen 51.980 41.334 4.79 2.65 0.114
25 h no hydrogen 51.980 41.334 4.87 2.05 0.090
25 h with hydrogen 51.980 41.334 5.29 1.33 0.072
a

Results are given with three decimal points (in particular, for conductivity and LUMO–HOMO gaps) for comparison purposes.