Cd6Se6 Cd12Se12 Cd13Se13 Cd33Se33 PBE 3.22 2.08 3.11 2.58 3.14 2.10 3.06 2.52 Gap (eV) Binding PBE 3.728 3.649 3.938 4.114 Energy per B3LYP 3.175 3.107 3.398 3.558 CdSe pair (eV)
Cd6Se6 Cd12Se12 Cd13Se13 Cd33Se33 Gap (eV) PBE 3.22 2.08 3.11 2.58 3.14 2.10 3.06 2.52 Binding Energy per CdSe pair (eV) PBE 3.728 3.649 3.938 4.114 B3LYP 3.175 3.107 3.398 3.558
shanshanwu_thesis.docx