caa a22 4500 60618130X CHVBK 20210128100810.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s10876-014-0737-x doi (NATIONALLICENCE)springer-10.1007/s10876-014-0737-x Spin-orbit Splitting and Magnetism of Icosahedral MAg12 Clusters (M=3 d and 4 d atoms) [Elektronische Daten] [Xiaoyang Gong, Weiwei Ju, Tongwei Li, Zhenjie Feng, Yang Wang] The spin-orbit splitting and magnetism of a single 3d, 4d impurity (Sc-Zn, Y-Cd) encapsulated in an icosahedral Ag12 cage (M@Ag12) are explored by using methods based on density functional theory. The large spin-orbit splittings of HOMO levels can be found in the clusters with heavy impurities in each series, especially for 4d case. The total and local spin magnetic moments of 3d series are hardly affected by spin-orbit coupling (SOC). The similar scenario can take place for the first clusters of 4d series (Y-Mo@Ag12). For Tc-Pd@Ag12, the total and local spin magnetic moments remarkably decrease when SOC is considered. The magnetism of Ag@Ag12 and Cd@Ag12 hardly changes when the SOC is included despite large atomic number of the centric Ag and Cd, which can be ascribed to the closed d orbitals of Ag and Cd atoms. The densities of states of some typical clusters and orbital components for HOMO levels of all clusters have been calculated in order to understand these phenomena. The calculated spin and orbital magnetic moments can be comprehended in accordance with the Hund's rule of superatom model. The closed-shell electron configuration is formed in Mo@Ag12 cluster according to 18-electron rule, quenching both its spin and orbital moments. Springer Science+Business Media New York, 2014 Cluster nationallicence Spin-orbit splitting nationallicence Superatom nationallicence Magnetism nationallicence Gong Xiaoyang College of Physics and Engineering & Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 471023, Luoyang, China aut Ju Weiwei College of Physics and Engineering & Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 471023, Luoyang, China aut Li Tongwei College of Physics and Engineering & Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 471023, Luoyang, China aut Feng Zhenjie Department of Physics, Shanghai University, 200444, Shanghai, China aut Wang Yang Department of Physics, Shanghai University, 200444, Shanghai, China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 759-773 1040-7278 26:3<759 2015 26 10876 https://doi.org/10.1007/s10876-014-0737-x 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/s10876-014-0737-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gong Xiaoyang College of Physics and Engineering & Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 471023, Luoyang, China aut NATIONALLICENCE 700 1- Ju Weiwei College of Physics and Engineering & Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 471023, Luoyang, China aut NATIONALLICENCE 700 1- Li Tongwei College of Physics and Engineering & Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 471023, Luoyang, China aut NATIONALLICENCE 700 1- Feng Zhenjie Department of Physics, Shanghai University, 200444, Shanghai, China aut NATIONALLICENCE 700 1- Wang Yang Department of Physics, Shanghai University, 200444, Shanghai, China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 759-773 1040-7278 26:3<759 2015 26 10876