caa a22 4500 606180850 CHVBK 20210128100808.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s10876-014-0774-5 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0774-5 On the Electronic Structure of Organometallic Palladium Clusters of Medium and Large Size: A Theoretical Study [Elektronische Daten] [Rémi Marchal, Gabriele Manca, Éric Furet, Samia Kahlal, Jean-Yves Saillard, Jean-François Halet] 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 $$\hbox {Pd}_{30}(\hbox {CO})_{26}(\hbox {PR}_3)_{10}$$ Pd 30 ( CO ) 26 ( PR 3 ) 10 , $$\hbox {Pd}_{69}(\hbox {CO})_{36}(\hbox {PR}_3)_{18}$$ Pd 69 ( CO ) 36 ( PR 3 ) 18 and $$\hbox {Pd}_{145}(\hbox {CO})_{56}(\hbox {PR}_3)_{30}$$ Pd 145 ( CO ) 56 ( 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. Springer Science+Business Media New York, 2014 Density functional calculations nationallicence Ligated palladium nationallicence DOS nationallicence Marchal Rémi Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut Manca Gabriele Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut Furet Éric Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut Kahlal Samia Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut Saillard Jean-Yves Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut Halet Jean-François Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/1(2015-01-01), 41-51 1040-7278 26:1<41 2015 26 10876 https://doi.org/10.1007/s10876-014-0774-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 brief-communication jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0774-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Marchal Rémi Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut NATIONALLICENCE 700 1- Manca Gabriele Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut NATIONALLICENCE 700 1- Furet Éric Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut NATIONALLICENCE 700 1- Kahlal Samia Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut NATIONALLICENCE 700 1- Saillard Jean-Yves Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut NATIONALLICENCE 700 1- Halet Jean-François Institut de Sciences chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 35042, Rennes cedex, France aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/1(2015-01-01), 41-51 1040-7278 26:1<41 2015 26 10876