Table 1 Summary of adsorption energies in eV and kJ/mol, bond lengths, and angle sizes of optimized adsorbed ethylamine molecules in the top, hollow, and bridge positions of the Fe (110) surface.

Top (T)

− 1.38

− 133.15

d_(Fe–N) = 2.11

(Fe–N–C₁) = 122.9

d_(N–C1) = 1.48

(N–C₁–C₂) = 113.0

d_(C1–C2) = 1.52

Hollow (H)

− 1.21

− 116.81

d_(Fe–N) = 2.14

(Fe–N–C₁) = 117.0

d_(N–C1) = 1.49

(N–C₁–C₂) = 112.0

d_(C1–C2) = 1.52

Bridge (B)

− 1.25

− 120.73

d_(Fe–N) = 2.14

(Fe–N–C₁) = 119.1

d_(N–C1) = 1.48

(N–C₁–C₂) = 111.2

d_(C1–C2) = 1.52