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

30
Advances in Materials Science and Engineering

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Zn
m
O
n
 (m +n = 3) 
The ground state of a three atom nanocluster is either singlet or triplet except the linear ZnOO.


ZnO
2
: We have considered the two linear and a triangular structure. The ground states of the 
two linear structures are triplet and pentalet, respectively, while the triangular structure has triplet 
ground state. 
Table 1. Symmetry, multiplicity of the ground state(GS), binding energy per atom (BE), Zero point 
energy (ZPE), Final binding energy (FBE) and HOMO – LUMO gap for all the 
configurations of Zn
m
O
n
( m + n = 2 to 4) nanoclusters. The most stable configurations are 
bold-faced ones.FBE = BE –ZPE. 
 
Among them, the linear OZnO structure having D
∞h 
symmetry has maximum FBE of 1.14 eV and is 
the most stable structure. No other worker has reported this structure. The calculated value of Zn – 
O bond length for OZnO structure is 1.71 Å . No experimental data is available for comparison. 
Zn
2
O: The investigated structures are similar to ZnO
2
. The two linear structures have singlet 
ground state and the triangular structure has triplet ground state. Here, the triangular structure 
possessing C
2v
symmetry has maximum FBE of 0.51 eV and is most stable. For the triangular 
structure, the calculated Zn-O and Zn-Zn bond lengths are 1.90 and 3.14 Å, respectively. Further, 
no experimental result is available for comparison.
Zn
m
O
n
 (m +n = 4) 
All the structures have either the triplet or the pentalet ground states except the linear ZnZnOZn 
structure which possesses singlet ground state.