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

Table 2

s, p, and d partial charges density within Au, Cd, Se, and Te spheres calculated for some occupied and unoccupied orbitals in AuCdSe and AuCdTe clusters.

Orbital	Atom	s	p	d
	Cd	0.11	0.04	0.01
	Se	0.00	0.14	0.00
HOMO	Au	0.00	0.01	0.06
	Cd	0.14	0.06	0.01
	Te	0.00	0.12	0.00
	Au	0.00	0.01	0.05
	Cd	0.03	0.00	0.00
	Se	0.00	0.12	0.00
LUMO	Au	0.10	0.05	0.03
	Cd	0.03	0.00	0.00
	Te	0.00	0.11	0.00
	Au	0.12	0.07	0.03