Table 2 Fermi energy, HOMO, LUMO and the energy gap of Ga6N6 Nanoring and absorption system.

From: DFT-based insights into novel Ga6N6 nanoring for pollutant gas adsorption: energetics and electronic modulations

System

Depicted

EF(eV)

\(\:{E}_{HOMO}\)(eV)

\(\:{E}_{LUMO}\)(eV)

\(\:{E}_{g}\) (eV)

Ga6N6

Figure 5

− 4.32

− 5.07

− 3.34

1.73

Ga6N6@CO

Figure 6a

− 4.38

− 5.03

− 3.61

1.42

Ga6N6@CO2

Figure 6b

− 4.23

− 5.00

− 3.22

1.78

Ga6N6@ NO

Figure 6c

− 4.96

− 5.14

− 3.07

2.07

Ga6N6@NO2

Figure 6d

− 5.24

− 5.27

− 3.98

1.29

Ga6N6@SO2

Figure 6e

− 5.07

− 5.10

− 3.32

1.78

Ga6N6@NH3

Figure 6f

− 3.92

− 4.88

− 3.17

1.71

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