Table 1 Summary of the total number of carbon atoms, 5-, 6-, and 7-membered rings per unit cell, lattice constants a, b and γ, ΔE/Carbon (eV, the energy difference between the egg-tray graphene and pristine graphene), and the band gaps (eV) at the PBE and HSE levels of theory for each egg-tray graphene shown in Fig. 2

From: Building egg-tray-shaped graphenes that have superior mechanical strength and band gap

System

No. of C atoms

5 ring

6 ring

7 ring

a (Å)

b (Å)

γ (°)

ΔE/Carbon

Gap (PBE)

Gap (HSE)

T1

28

2

10

2

7.99

8.92

90.00

0.24

0.51

0.77

T2

32

2

12

2

9.01

8.84

90.00

0.24

0.22

0.40

H1

28

2

10

2

8.10

9.66

114.73

0.32

0.32

0.58

H2

34

2

13

2

7.75

11.53

109.63

0.24

0.69

0.98

H3

40

2

16

2

8.76

11.84

111.69

0.21

0.43

0.64

H4

48

2

20

2

9.46

13.53

110.45

0.23

0.00

0.00

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