caa a22 4500 445865865 CHVBK 20180317145457.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1140/epjd/e2011-10694-2 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10694-2 Structure of Mgn and Mgn+ clusters up to n [Elektronische Daten] 30 [S. Janecek, E. Krotscheck, M. Liebrecht, R. Wahl] We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local (spin-)density approximation, ion cores are described by pseudopotentials. We have utilized a new algorithm for solving the Kohn-Sham equations that is formulated entirely in coordinate space and, thus, permits straightforward control of the spatial resolution. Our numerical method is particularly suitable for modern parallel computer architectures; we have thus been able to combine an unrestricted simulated annealing procedure with electronic structure calculations of high spatial resolution, corresponding to a plane-wave cutoff of 954 eV for Mg. We report the geometric structures of the resulting ground-state configurations and a few low-lying isomers. The energetics and HOMO-LUMO gaps of the ground-state configurations are carefully examined and related to their stability properties. No evidence for a non-metal to metal transition in neutral and positively charged Mg clusters is found in the regime of ion numbers examined here. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Janecek S. Institut de Ciéncia de Materials de Barcelona (ICMAB-CSIC), Campus de Bellaterra, 08193, Barcelona, Spain aut Krotscheck E. Institute for Theoretical Physics, Johannes Kepler Universität Linz, 4040, Linz, Austria aut Liebrecht M. Institute for Theoretical Physics, Johannes Kepler Universität Linz, 4040, Linz, Austria aut Wahl R. Institute for Theoretical Physics, Johannes Kepler Universität Linz, 4040, Linz, Austria aut The European Physical Journal D Springer-Verlag 63/3(2011-08-01), 377-390 1434-6060 63:3<377 2011 63 10053 https://doi.org/10.1140/epjd/e2011-10694-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10694-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Janecek S. Institut de Ciéncia de Materials de Barcelona (ICMAB-CSIC), Campus de Bellaterra, 08193, Barcelona, Spain aut NATIONALLICENCE 700 1- Krotscheck E. Institute for Theoretical Physics, Johannes Kepler Universität Linz, 4040, Linz, Austria aut NATIONALLICENCE 700 1- Liebrecht M. Institute for Theoretical Physics, Johannes Kepler Universität Linz, 4040, Linz, Austria aut NATIONALLICENCE 700 1- Wahl R. Institute for Theoretical Physics, Johannes Kepler Universität Linz, 4040, Linz, Austria aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/3(2011-08-01), 377-390 1434-6060 63:3<377 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer