caa a22 4500 445868171 CHVBK 20180317145504.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1140/epjd/e2010-10129-8 doi (NATIONALLICENCE)springer-10.1140/epjd/e2010-10129-8 Structural and magnetic properties of Ni n ( n [Elektronische Daten] 2-21) clusters [Q. L. Lu, Q. Q. Luo, L. L. Chen, J. G. Wan] Abstract.: Extensive studies of structural and magnetic properties of pure Nin (n=2-21) clusters are carried out using density functional theory with generalized gradient approximation. A new structural growth pattern is reported and the icosahedron sequence is not the global minima structures for size n < 16. The evolution pattern of Ni5-Ni10 clusters is based on square pyramid. For cluster between n = 9 and n = 14, structures of them are trilayered stacking pattern. Especially for Ni13, it seriously deviates from icosahedral pattern which was frequently assumed in previous studies. Ni10, Ni13 and Ni14 are pieces of a double tetrahedron. For cluster size larger than 16, icosahedron based configurations are found to be the dominative structure pattern with exception of Ni19. But trilayered structure is a strong competitor due to small difference in energy between this pattern and icosahedral family. The comparison of magnetic behavior between the calculations and experimental results are conducted. The average coordination mainly dominates on the magnetic behavior in the size range we considered. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2010 Lu Q. L. School of Physics and Material Science, Anhui University, Hefei, 230039, Anhui, P.R. China aut Luo Q. Q. School of Physics and Material Science, Anhui University, Hefei, 230039, Anhui, P.R. China aut Chen L. L. School of Physics and Material Science, Anhui University, Hefei, 230039, Anhui, P.R. China aut Wan J. G. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, Jiangsu, P.R. China aut The European Physical Journal D Springer-Verlag 61/2(2011-01-01), 389-396 1434-6060 61:2<389 2011 61 10053 https://doi.org/10.1140/epjd/e2010-10129-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2010-10129-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lu Q. L. School of Physics and Material Science, Anhui University, Hefei, 230039, Anhui, P.R. China aut NATIONALLICENCE 700 1- Luo Q. Q. School of Physics and Material Science, Anhui University, Hefei, 230039, Anhui, P.R. China aut NATIONALLICENCE 700 1- Chen L. L. School of Physics and Material Science, Anhui University, Hefei, 230039, Anhui, P.R. China aut NATIONALLICENCE 700 1- Wan J. G. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, Jiangsu, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 61/2(2011-01-01), 389-396 1434-6060 61:2<389 2011 61 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer