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In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions

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Quantum chemical studies on CdO nanoclusters stability.

R Srinivasaraghavan¹, R Chandiramouli, B G Jeyaprakash

¹Department of Physics, SCSVMV University, Enathur, Kanchipuram 631 561, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

|December 11, 2012

Summary

This study reveals that Cadmium oxide (CdO) nano-particles transition from stable ring structures to 3D structures as size increases, impacting their optoelectronics and gas sensing applications.

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Area of Science:

Materials Science
Computational Chemistry
Nanotechnology

Background:

Cadmium oxide (CdO) nano-particles have potential applications in optoelectronics and gas sensing.
Understanding the structural stability of nano-particles is crucial for optimizing their performance.

Purpose of the Study:

To investigate the structural stability of Cadmium oxide (CdO) nano-particles of varying sizes (n=1-8).
To determine the preferred structural configurations (ring vs. 3D) as a function of cluster size.
To provide insights into the factors governing nano-particle stability for potential applications.

Main Methods:

Full structural optimization of (CdO)(n) clusters (n=1-8) using the Gaussian 03W program package.
Employing the B3LYP/6-31G level of theory for electronic structure calculations.
Simulating Infrared (IR) spectra to differentiate between structural types.

Main Results:

For (CdO)(n) clusters with n=1-5, ring structures are found to be more stable.
For clusters with n>5, three-dimensional (3D) structures become more energetically favorable than ring structures.
Increasing cluster size leads to a preference for 3D configurations and higher coordination numbers for Cd and O atoms.
Simulated IR spectra effectively distinguish between ring and cubic/hexagonal packing structures.

Conclusions:

The structural stability of Cadmium oxide nano-particles is size-dependent, transitioning from ring to 3D structures.
The findings provide a basis for designing CdO nano-particles with specific structural properties for optoelectronic and gas sensing applications.
Computational methods, including IR spectroscopy, are valuable tools for characterizing nano-particle structures.