Skip to main content

Table 1 HOMO‒LUMO and energy gap analysis of the studied systems

From: In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants

Systems

HOMO-eV

LUMO-eV

IP

EA

Energy gap

Ge@C3N4

− 5.388

− 3.129

5.388

3.129

2.259

Pt_Ge@C3N4

− 4.299

− 2.748

4.299

2.748

1.551

Pd_Ge@C3N4

− 5.089

− 2.667

5.089

2.667

2.422

Ni_Ge@C3N4

− 5.034

− 2.64

5.034

2.640

2.395

DZN_Ge_@C3N4

− 5.497

− 3.048

5.497

3.048

2.449

DZN_Pt_Ge@C3N4

− 3.429

− 2.694

3.429

2.694

0.735

DZN_Pd_Ge@C3N4

− 5.061

− 2.694

5.061

2.694

2.367

DZN_Ni_Ge@C3N4

− 4.952

− 2.612

4.952

2.612

2.340

Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us