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

Table 1. Size (x-Length, y-Length in Å) Dependence of the Calculated Conductivities along the Perpendicular (σ_x) and Parallel (σ_y) Directions to the Zigzag Edges in Units of , Together with the LUMO–HOMO (L–H) Gap in eV for “Tetragonal” n × n Nanographenes, n = 3–12.

structure	x-length (Å)	y-length (Å)			L–H (eV)
3 × 3	13.566	9.211	0.03	0.01	1.24
4 × 4	17.818	11.682	0.11	0.02	0.32
5 × 5	22.081	14.134	0.22	0.04	0.19
6 × 6	26.345	16.594	0.39	0.05	0.15
7 × 7	30.601	19.057	0.40	0.14	0.31
8 × 8	34.869	21.510	0.44	0.19	0.36
9 × 9	39.126	23.971	1.127	0.27	0.35
10 × 10	43.377	26.433	2.60	0.45	0.15
11 × 11	47.580	28.914	3.83	0.57	0.09
12 × 12	51.908	31.390	4.66	0.76	0.14

Table 1. Size (x-Length, y-Length in Å) Dependence of the Calculated Conductivities along the Perpendicular (σx) and Parallel (σy) Directions to the Zigzag Edges in Units of , Together with the LUMO–HOMO (L–H) Gap in eV for “Tetragonal” n × n Nanographenes, n = 3–12.