caa a22 4500 445865652 CHVBK 20180317145457.0 cr unu---uuuuu 170323e20110601xx s 000 0 eng 10.1140/epjd/e2011-20055-x doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20055-x Structural, electronic and magnetic properties of AunPt(n=1−12) clusters in comparison with corresponding pureAun+1 (n=1−12) clusters [Elektronische Daten] [X. Kuang, X. Wang, G. Liu] An all-electron scalar relativistic calculation on Au n Pt(n=1−12) clusters has been performed by using density functional theory with the generalized gradient approximation at PW91 level. Our results reveal that all the lowest energy geometries of Au n Pt (n=1−12) clusters may be generated by substituting Ptatom for one gold atom of the Au n+1 cluster at the highest coordinated site. Compared with corresponding pure Au n+1cluster, the lowest energy geometries of Au n Ptclusters are distorted slightly and still keep the planar structures due to the strong scalar relativistic effect in small gold cluster. The Au-Ptbonds are stronger and most Au-Au bonds far from Ptatom are weaker than the corresponding Au-Au bonds in pure Au n+1 cluster. By substituting Ptatom for one gold atom of Au n+1 cluster at the highest coordinated site, the relatively stable and inactive odd-numbered Au n+1 cluster becomes the relatively unstable and reactive odd-numbered Au n Pt cluster, and the relatively unstable and reactive even-numbered Au n+1 cluster becomes the relatively stable and inactive even-numbered Au n Pt cluster chemically and electronically. All the Au n Ptclusters prefer low spin multiplicity. The even-numbered Au n Ptclusters are found to exhibit zero magnetic moment and the odd-numbered Au n Ptclusters are found to possess magnetic moment with the value of1μ B. The odd-even alterations of magnetic moments and electronic configurations for Au n Ptclusters are very obvious and may be simply understood in terms of the electron pairing effect. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Kuang X. College of Physics, Chongqing University, 400044, Chongqing, P.R. China aut Wang X. College of Physics, Chongqing University, 400044, Chongqing, P.R. China aut Liu G. College of Physics, Chongqing University, 400044, Chongqing, P.R. China aut The European Physical Journal D Springer-Verlag 63/1(2011-06-01), 111-122 1434-6060 63:1<111 2011 63 10053 https://doi.org/10.1140/epjd/e2011-20055-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20055-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kuang X. College of Physics, Chongqing University, 400044, Chongqing, P.R. China aut NATIONALLICENCE 700 1- Wang X. College of Physics, Chongqing University, 400044, Chongqing, P.R. China aut NATIONALLICENCE 700 1- Liu G. College of Physics, Chongqing University, 400044, Chongqing, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/1(2011-06-01), 111-122 1434-6060 63:1<111 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer