Quantum chemical studies on CdO nanoclusters stability

The present work aims at understanding the structural stability of Cadmium oxide (CdO) nano-particles of different sizes due to its potential application in the field of optoelectronics and gas sensing. The stable structures of the (CdO)n (n = 1–8) have been fully optimized with Gaussian 03W program package at B3LYP/6-31G level, and it is found that, for n = 1–5, the ring structures is more stable, and for n > 5, the three-dimensional structures is more stable than the ring structure. But the stable ring geometries for n > 9 are found to be difficult, because the ring structures become more complicated. The present calculation also shows that, with the growth of the clusters, 3D structures are more favorable in energy, and the Cd and O atom tend to adopt higher coordination numbers. Moreover, the simulated IR spectra help to distinguish the ring structures from the cubic or hexagonal packing structures.

Graphical abstractNano cluster analysis of CdO using density function theoretical analysis employing 6-31G basis set.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Structural stability of (CdO)n nanoclusters (n = 1–8) was studied by DFT approach. ► The vibrational analysis of optimized CdO clusters is analysed. ► The lowest frequency values for all clusters were listed. ► For (CdO)2, the theoretically predicted bond length is 2.353 Å. ► It is observed that the increase of n shows increase in its energy value.