Table 1 Formation energies in different chemical modification.

From: Half metal phase in the zigzag phosphorene nanoribbon

Structure

E t (eV)

E1(eV)

E2(eV)

E f (eV)

OH-6ZPNR-CN

−4050.10

−447.30

−423.44

−4.66

OH-6ZPNR-NO2

−4761.10

−447.30

−1136.93

−3.41

NH2-6ZPNR-NO2

−4613.86

−300.46

−1136.93

−3.21

ZPNR-2O

−4039.85

−427.81

−427.81

−7.09

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