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

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

2011-04-06

arxiv.org/abs/1104.1088v1

Eur. Phys. J. D 63 (3), 377-390 (2011)

Physics

Atomic and Molecular Clusters

Scientific paper

10.1140/epjd/e2011-10694-2

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 954eV 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.

Affiliated with

Also associated with

No associations

Rating

Structure of Mg$_n$ and Mg$_n^+$ clusters up to n=30 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Structure of Mg$_n$ and Mg$_n^+$ clusters up to n=30, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Structure of Mg$_n$ and Mg$_n^+$ clusters up to n=30 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-417993