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Introducing nano-particle-type properties of Tin (n=2-6) clusters
1Chemistry Department, College of Science, Shiraz University, 7194684795, Shiraz, Iran.
Abstract:
In the present research titanium clusters, Tin (n = 2-6), are studied to highlight their tendency to present nano-particle-type properties as their size grows. Electronic and geometrical structures of clusters and cluster-ligands complexes are obtained at the PBE/QZVP level of theory after density functional theory (DFT) calibration. The correlation between chemical reactivity (hardness) and conductivity with nano-particle-type properties are introduced. Interaction energies of these clusters with N2 and C2H4 ligands are calculated to provide essential information regarding the ascending trend of reactivity as the size of cluster increases. For reactivity, the correlation between the hardness values of titanium clusters and interaction energies are found to be R2 = 0.972 for dissociative adsorption. In addition, the correlation between non-Lewis of pure titanium clusters and size of clusters is R2 = 0.973. For conductivity, the obtained correlation between HOMO-LUMO gap values and the cluster size is R2 = 0.881.
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