Structure of Mgn and Mg+n clusters up to n = 30

Autor(en)

Stefan Janecek, Eckhard Krotscheck, M. Liebrecht, Roman Wahl

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Spanish National Research Council (CSIC), Johannes Kepler Universität Linz

Journal

European Physical Journal D

Band

63

Seiten

377-390

Anzahl der Seiten

14

ISSN

1434-6060

DOI

https://doi.org/10.1140/epjd/e2011-10694-2

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/30dbad71-fc05-4b40-bc28-2f3bfe1669bd