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Issue 37, 2016
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Probing the low-energy structures of aluminum–magnesium alloy clusters: a detailed study

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Abstract

The effect of Mg doping on the growth behavior and the electronic properties of aluminum clusters has been investigated theoretically using the CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method in combination with density functional theory calculations. Compared to pure aluminum clusters, the structure of Mg-doped clusters shows the charming transformation with increasing atomic number. The photoelectron spectra (PES) of the global minima of anionic Aln and AlnMg (n = 3–20) clusters have been calculated based on the time-dependent density functional theory (TD-DFT) method. The reliability of our theoretical methodology is easily corroborated by the good agreement between the experimental PES and the simulated spectra. Our findings bring forth an ionic bonding with enhanced stability for the Al6Mg cluster, paired with a surprisingly large HOMO–LUMO gap, as would be expected from the magic number of 20 valence electrons.

Graphical abstract: Probing the low-energy structures of aluminum–magnesium alloy clusters: a detailed study

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Supplementary files

Article information


Submitted
11 ágú. 2016
Accepted
26 ágú. 2016
First published
01 sep. 2016

Phys. Chem. Chem. Phys., 2016,18, 26177-26183
Article type
Paper

Probing the low-energy structures of aluminum–magnesium alloy clusters: a detailed study

X. Xing, J. Wang, X. Kuang, X. Xia, C. Lu and G. Maroulis, Phys. Chem. Chem. Phys., 2016, 18, 26177
DOI: 10.1039/C6CP05571K

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