Research Article

Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters

Table 1

Bond length, binding energy, and HOMO-LUMO gap of dimers.

Dimer BL BE (eV) HOMO-LUMO gaps (eV)

Au22.47 3.12 1.95
Te22.54 4.80 2.64
Se22.16 5.75 3.27
Cd23.09 2.22 3.15
CdSe 2.32 2.29 0.31
AuCd 2.55 1.46 2.81
AuSe 2.26 3.99 1.57
CdTe 2.50 1.90 0.27