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

Electronic structure.The calculated HOMO-LUMO gaps for all the studied structures are 
presented in Table 1. The computed value of HOMO-LUMO gap for the diatomic ZnO linear 
structure is 2.63 eV, which is much higher than the calculated value of Jain et. al [19]. For the 
Zn
2
O
2
rhombus structure, the calculated value of 1.33 eV is very close to the other’s calculated 
values [19, 20, 21] as shown in Table 1. The observed trend of the enhancement of the HOMO-
LUMO gap with decrease in the size of the nanocluster is in conformity with the quantum confined 
behavior. The experimental values [13] for the HOMO-LUMO gaps for ZnO and Zn
2
O
2 
nanoclusters are quite high.  
Conclusions 
We have predicted the bond lengths, binding energies, HOMO-LUMO gaps for Zn
m
O
n
(m + n = p = 
2 to 4) nanoclusters, which need to be verified experimentally. We observe that the nanoclusters 
containing large number of strongly electronegative O atoms for p = 3 and 4 are most stable. The 
maximum stability is seen for the ZnO
3
cluster having maximum number of O atoms. The most 
stable clusters have linear or planer structures and not the three dimensional structures. The 
observed trend of the enhancement of the HOMO-LUMO gap with decrease in the size of the 
nanocluster is in conformity with the quantum confined behavior.
Acknowledgement 
The authors are thankful to University Grants Commissions, New Delhi and SP Memorial Institute 
of Technology, Allahabad, Uttar Pradesh for its financial assistance. 
Corresponding Author 
Dheeraj Kumar Pandey, Department of Physics, Faculty of Science, University of Allahabad, 
Allahabad (UP)-211002, India. Mobile No: 09935732832. Email address: [e-mail]. 
 
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