caa a22 4500 445864931 CHVBK 20180317145455.0 cr unu---uuuuu 170323e20110901xx s 000 0 eng 10.1140/epjd/e2011-10519-4 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10519-4 The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n=1~8) clusters [Elektronische Daten] [Y. Liu, G. Li, A. Gao, H. Chen, D. Finlow, Q. Li] The geometry, stability, and electronic properties of iron-doped silicon clusters FeSi n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}−n (n=1~8) have been systematically investigated using the density functional theory (DFT) approach at the B3LYP/6-311+G* level. Our results show that the ground state structures of FeSi n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}−n change from planar to three-dimensional for n>3. Bipyramidal structures, or their face-capped isomers, are favored for the larger clusters. For neutral FeSi n clusters, their ground state structures are the trigonal, tetragonal, capped tetragonal, capped pentagonal, and combined tetragonal bipyramids for n=4~8, respectively. The lowest-energy structures of the anionic FeSi\hbox{$_{n}^{-}$}−n clusters essentially retain similar frameworks to their neutral counterparts, while those of the cationic FeSi\hbox{$_{n}^{+}$}+n clusters are significantly deformed; this is confirmed by their calculated ionization potential and electronic affinity values. For most of the stable structures, the spin electronic configurations are s=1 or 2 for neutral FeSi n , s=3/2 or 5/2 for ionic FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}−n. The average binding energy values generally increase with increasing cluster size, indicating the clusters can continue to gain energy during the growth process. Fragmentation and second-order energy peaks (maxima) are found at n=2, 5, and 7 for FeSi n /FeSi\hbox{$_{n}^{-}$}−n, n=4 and 6 for FeSi\hbox{$_{n}^{+}$}+n, suggesting that these clusters possess higher relative stability. Furthermore, the HOMO-LUMO gap values show that anionic FeSi\hbox{$_{n}^{-}$}−n have greater chemical reactivity than cationic FeSi\hbox{$_{n}^{+}$}+n and neutral FeSi n , except when n=7. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Liu Y. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut Li G. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut Gao A. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut Chen H. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut Finlow D. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut Li Q. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut The European Physical Journal D Springer-Verlag 64/1(2011-09-01), 27-35 1434-6060 64:1<27 2011 64 10053 https://doi.org/10.1140/epjd/e2011-10519-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10519-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Y. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut NATIONALLICENCE 700 1- Li G. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut NATIONALLICENCE 700 1- Gao A. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut NATIONALLICENCE 700 1- Chen H. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut NATIONALLICENCE 700 1- Finlow D. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut NATIONALLICENCE 700 1- Li Q. School of Chemistry and Environment, South China Normal University, Guangzhou, 510006, Guangdong, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 64/1(2011-09-01), 27-35 1434-6060 64:1<27 2011 64 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer