Abstract
Based on density functional calculations on model systems, the electronic structure of medium and large ligated palladium clusters is discussed herein. Among all the studied clusters, the electronic structure of \(\hbox {Pd}_{30}(\hbox {CO})_{26}(\hbox {PR}_3)_{10}\), \(\hbox {Pd}_{69}(\hbox {CO})_{36}(\hbox {PR}_3)_{18}\) and \(\hbox {Pd}_{145}(\hbox {CO})_{56}(\hbox {PR}_3)_{30}\) clusters is analyzed in details. It is shown that the evolution of the band gap can be correlated to the average Pd-Pd bond length rather than n, the nuclearity of the cluster.
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The authors are grateful to the French Research National Agency (ANR-08-BLAN-0079-01) for financial support.
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Marchal, R., Manca, G., Furet, É. et al. On the Electronic Structure of Organometallic Palladium Clusters of Medium and Large Size: A Theoretical Study. J Clust Sci 26, 41–51 (2015). https://doi.org/10.1007/s10876-014-0774-5
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DOI: https://doi.org/10.1007/s10876-014-0774-5