English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We present structure calculations of neutral and singly ionized Mg clustersof up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculationshave been performed using density functional theory (DFT) within the local(spin-)density approximation, ion cores are described by pseudopotentials. Wehave utilized a new algorithm for solving the Kohn-Sham equations that isformulated entirely in coordinate space and, thus, permits straightforwardcontrol of the spatial resolution. Our numerical method is particularlysuitable for modern parallel computer architectures; we have thus been able tocombine an unrestricted simulated annealing procedure with electronic structurecalculations of high spatial resolution, corresponding to a plane-wave cutoffof 954eV for Mg. We report the geometric structures of the resultingground-state configurations and a few low-lying isomers. The energetics andHOMO-LUMO gaps of the ground-state configurations are carefully examined andrelated to their stability properties. No evidence for a non-metal to metaltransition in neutral and positively charged Mg clusters is found in the regimeof ion numbers examined here.

the european physical journal. d, atomic, molecular and optical physics/the european physical journal. d, atomic, molecular, optical and plasma physics

Structure of Mg$_n$ and Mg$_n^+$ clusters up to n=30