caa a22 4500 606181296 CHVBK 20210128100810.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s10876-014-0755-8 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0755-8 Effect of the Passivating Ligands on the Geometric and Electronic Properties of Au-Pd Nanoalloys [Elektronische Daten] [Haoxiang Xu, Daojian Cheng] Understanding the interaction of the passivating ligands with the clusters is definitely important for the synthesization of high-quality bimetallic clusters (or "nanoalloys”) by chemical reduction method. In this work, the influence of the ligands (PH3 and PMe3) on the geometric and electronic properties of 55-atom Au-Pd nanoalloys is investigated by density functional theory calculations. It is found that the adsorption of PH3 on the Au-rich clusters can modify the morphology of the cluster and the adsoprtion strength of PH3 can be enhanced by the increase of the concentration of Pd in Au-Pd nanoalloys. Our results also suggest that increasing the number of alkyl substituents from PH3 to PMe3 can greatly enhance the adsoprtion strength of the ligand, but is of little effect on the stability of the cluster. In addition, the increase of the coverage of ligands on Au-Pd nanoalloys can slightly decrease the adsorption strength per ligand, but can significantly increase the stability of the cluster. Our results highlight a fundamental research on the effect of the ligands on the physicochemical properties of nanoalloys, which can be used to guide the synthesization of high-quality nanoalloys in the presence of passivating ligands. Springer Science+Business Media New York, 2014 Passivating ligands nationallicence Au-Pd nanoalloys nationallicence Density functional theory calculations nationallicence Geometric and electronic properties nationallicence Xu Haoxiang State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, People's Republic of China aut Cheng Daojian State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, People's Republic of China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 799-813 1040-7278 26:3<799 2015 26 10876 https://doi.org/10.1007/s10876-014-0755-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0755-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xu Haoxiang State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Cheng Daojian State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 799-813 1040-7278 26:3<799 2015 26 10876