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Table 1 The bandgap Egap (eV), interfacial spacing (d), and bader charge analysis of optimized PG with gas molecules

From: Penta-Graphene as a Potential Gas Sensor for NOx Detection

Structure Egap (eV) d (Å) Bader charge (e)
Molecules PG
PG/CO 2.35 2.40 0.006 − 0.006
PG/CO2 2.37 2.73 0.023 − 0.023
PG/NH3 2.34 2.43 − 0.011 0.011
PG/NO 1.14 1.52 0.243 − 0.243
PG/NO2 1.62 1.29 0.517 − 0.517