Unique magnesium structures for novel nanomaterials discovered by UNN scientists

By using two supercomputers, from both the University of Texas (USA) and Lobachevsky University, Nizhny Novgorod researchers have established more than 500 stable sets of magnesium atoms with unique properties. All of them can serve as the basis for new nanomaterials for quantum computing, micro- and nanoelectronics, and catalysis.

"Sets of magnesium atoms are combined into clusters, and we can construct different isomers of these clusters. Many of them may have valuable properties such as catalytic or optical activity, or the properties of electronic or quantum devices," explains Stanislav Ignatov, leading researcher at the UNN Laboratory of Molecular Modelling and Chemoinformatics, who is one of the authors of the study.

Such possibilities pave the way for new nanomaterials capable of accelerating chemical reactions, absorbing hydrogen and possessing a porous structure.

When searching for magnesium isomers with useful properties, straightforward mathematical calculations give tens of quintillions of variants, that is why Lobachevsky University scientists applied computational quantum mechanical modelling methods to obtain the models of electronic structures of possible isomers.

Calculations using the density functional theory have revealed that there are only 543 stable unique structures for clusters of 2 to 13 atoms.

"Our analysis of the expanded set of isomers found for Mg2-Mg35 clusters revealed particularly stable structures, we also found new magnesium structures similar to nanotubes. In contrast to previously known studies, electron density analysis in the full set of isomers demonstrates surprising patterns in their polarizability, charge distribution and electron density in these sstructures," said Stanislav Ignatov.

The research was supported by the Russian Foundation for Basic Research. The results were published in a US journal, The Journal of Physical Chemistry.