Article ID Journal Published Year Pages File Type
5416910 Journal of Molecular Structure: THEOCHEM 2010 4 Pages PDF
Abstract
Density Functional Theory (DFT) calculations suggests odd-even oscillations in structural, geometrical and optical properties of neutral Au-clusters (n = 2-20). Such odd-even oscillations are understood on the basis of the presence of SOMO in the case of the odd-membered clusters. An analysis of the Mulliken spin-density shows that the negative charges are localized on the edge-atoms on the clusters while the core-atoms are electron deficient. Interestingly, the color of the clusters also shows an odd-even oscillation. A rule similar to the Woodward-Fieser rules is proposed for predicting the average red-shift in visible spectra in these nanoclusters.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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