Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 6, 2013
Previous Article Next Article

Theoretical design of stable small aluminium–magnesium binary clusters

Author affiliations

Abstract

We explore in detail the potential energy surfaces of the AlxMgy (x, y = 1–4) systems as case studies to test the utility and limitations of simple rules based on electron counts and the phenomenological shell model (PSM) for bimetallic clusters. We find that it is feasible to design stable structures that are members of this set of small Al–Mg binary clusters, using simple electron count rules, including the classical 4n + 2 Hückel model, and the most recently proposed PSM. The thermodynamic stability of the title compounds has been evaluated using several different descriptors, including the fragmentation energies and the electronic structure of the systems. Three stable systems emerge from the analysis: the Al4Mg, Al2Mg2 and Al4Mg4 clusters. The relative stability of Al4Mg is explained by the stability of the Al42− subunit to which the Mg atom donates its electrons. Here the Mg2+ sits above the aromatic 10 π-electron Al42− planar ring. The Al2Mg2 and Al4Mg4 clusters present more complicated 3D structures, and their stabilities are rationalized as a consequence of their closed shell nature in the PSM, with 10 and 20 itinerant electrons, respectively.

Graphical abstract: Theoretical design of stable small aluminium–magnesium binary clusters

Back to tab navigation

Supplementary files

Article information


Submitted
15 Jun 2012
Accepted
06 Sep 2012
First published
06 Sep 2012

Phys. Chem. Chem. Phys., 2013,15, 2222-2229
Article type
Paper

Theoretical design of stable small aluminium–magnesium binary clusters

E. Osorio, A. Vasquez, E. Florez, F. Mondragon, K. J. Donald and W. Tiznado, Phys. Chem. Chem. Phys., 2013, 15, 2222
DOI: 10.1039/C2CP42015E

Social activity

Search articles by author

Spotlight

Advertisements