Structural and Electronic Properties of Zno nanoclusters: a b3lyp dft study

ZnO
3
: There are four different structures: two linear chains ZnOOO, OZnOO and two planer: 
triangular planer and rhombus. The maximum FBE of rhombus structure having C
2v
symmetry and 
is 1.54 eV. The calculated values of Zn – O and O – O bond lengths for the rhombus structure are 
2.09 and 1.34 Å, respectively. No other work is available for comparison. 
Zn
2
O
2
: Among the studied six structures, there are four linear chains (ZnOZnO, OZnZnO, 
ZnZnOO and ZnOOZn), one tetrahedral and one rhombus structure. Among them, the rhombus 
structure is most stable with FBE of 1.09 eV and has D
2h 
symmetry. Our calculated value of FBE 
for the rhombus structure is close to other’s calculated values [18, 19, 20, 21]. The computed Zn – 
O bond length is 1.89 Å, which is in excellent agreement with others [18, 19, 20, 21]. 
Advanced Materials Research Vol. 650
31

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Zn
3
O: We consider the three geometries: two linear chains ZnZnOZn and ZnZnZnO and a 
trigonal one. All the configurations have quite low FBE with respect to other four atom 
configurations. The trigonal geometry is most stable one with FBE of 0.53 eV. The calculated 
values of Zn – Zn and Zn – O bond lengths are 3.35 and 1.93 Å. Again, no experimental result is 
available for comparison.
We observe that for p = 3 and 4, the nanoclusters containing large number of highly 
electronegative O atoms are most stable in comparison with the other nanoclusters of the same 
configuration. The maximum stability is seen for the ZnO
3
cluster having maximum number of O 
atoms. It is observed that the most stable small clusters up to p = 4 have either linear or planer 
structures and not the three dimensional structures. No experimental data is available for 
comparison.