Seminar Paper

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Information Seminar Paper

Title

THEORETICAL STUDY ON THE ADSORPTION OF CARBON DIOXIDE MOLECULE ON NEUTRAL SODIUM IODIDE CLUSTERS (NAI)N (N = 1–10)

Pages

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Abstract

 A SYSTEMATIC THEORETICAL STUDY OF STOICHIOMETRIC CLUSTERS (NAI)N (N = 1–10) IS PERFORMED USING THE DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS. THE STRUCTURES OBTAINED ARE DISCUSSED. THE BINDING ENERGY HAS BEEN DECOMPOSED IN CONTRIBUTIONS WHICH ALLOW FOR AN INTUITIVE INTERPRETATION. SOME ELECTRONIC PROPERTIES LIKE IONIZATION POTENTIALS AND ELECTRONIC ENERGY LEVELS ARE ALSO STUDIED. NATURAL BONDING ORBITAL (NBO) CALCULATIONS USED TO EXPLORE VARIOUS ADSORPTION SITES AND CONFIGURATIONS FOR CARBON DIOXIDE ON THESE CLUSTERS. ...

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