caa a22 4500 605487707 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1623-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1623-9 Structures, stabilities, and electronic properties of the neutral and anionic Si n Sm λ ( n =1-9, λ =0, −1) clusters: comparison with pure silicon clusters [Elektronische Daten] [Cheng-Gang Li, Li-Jun Pan, Peng Shao, Li-Ping Ding, Hai-Tao Feng, Dao-Bin Luo, Bo Liu] Geometric structures, stabilities, and electronic properties of Si n+1 λ and Si n Sm λ (n=1-9, λ=0, −1) clusters have been investigated systematically using density functional method at four levels. Extensive searches for ground state structures were carried out by the comparison between simulated spectra and the measured photoelectron spectroscopy. The results show that Sm atom tends to occupy the low-coordinated position and edge-cap or face-cap on the silicon frames. The lowest energy structures of Si n Sm0/− favor planar structures for n=1-3 and three-dimensional structures for n=4-9. Based on the averaged binding energies and fragmentation energies, we predict that Si4Sm and Si2Sm− clusters have the higher relative stabilities. Furthermore, the patterns of HOMOs and derivatives of ρ for the most stable doped isomers are investigated to gain insight into the nature of bonding. The result shows that π-type or σ-type bonds are always formed among the Si atoms, and the interaction between the Sm and Si atoms is very weak. To achieve a deep insight into localization of charge and reliable charge-transfer information, the Mulliken population are analyzed and discussed. In addition, the electrostatic potential, which is well established as a guide to the interpretation and prediction of molecular behavior, is performed for the lowest energy structures of Si n Sm λ (n=1-9, λ=0, −1) clusters. Springer-Verlag Berlin Heidelberg, 2015 Si-Sm cluster nationallicence Ground state structure nationallicence Photoelectron spectra nationallicence Electrostatic potential nationallicence Li Cheng-Gang College of Physics and Electronic Engineering, Quantum Materials Research Center, Zhengzhou Normal University, 450044, Zhengzhou, China aut Pan Li-Jun College of Physics and Electronic Engineering, Quantum Materials Research Center, Zhengzhou Normal University, 450044, Zhengzhou, China aut Shao Peng College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut Ding Li-Ping Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China aut Feng Hai-Tao College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut Luo Dao-Bin College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut Liu Bo College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-11 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1623-9 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/s00214-015-1623-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Cheng-Gang College of Physics and Electronic Engineering, Quantum Materials Research Center, Zhengzhou Normal University, 450044, Zhengzhou, China aut NATIONALLICENCE 700 1- Pan Li-Jun College of Physics and Electronic Engineering, Quantum Materials Research Center, Zhengzhou Normal University, 450044, Zhengzhou, China aut NATIONALLICENCE 700 1- Shao Peng College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut NATIONALLICENCE 700 1- Ding Li-Ping Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China aut NATIONALLICENCE 700 1- Feng Hai-Tao College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut NATIONALLICENCE 700 1- Luo Dao-Bin College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut NATIONALLICENCE 700 1- Liu Bo College of Science, Shaanxi University of Science and Technology, 710021, Xi'an, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-11 1432-881X 134:3<1 2015 134 214