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The nanocluster analysis of intermetallics: the collection of Topological Types of Nanoclusters (TTN) and its application

Name
Tatiana
Surname
Akhmetshina
Scientific organization
Samara National Research University
Academic degree
student
Position
laboratory assistant
Scientific discipline
Chemistry & Chemical technologies
Topic
The nanocluster analysis of intermetallics: the collection of Topological Types of Nanoclusters (TTN) and its application
Abstract
Using the ToposPro program package we have created the Topological Types of Nanoclusters (TTN) collection, which contains information on more than 2000 structural building units. We have shown the possibilities of the TTN collection by analysis of icosahedron-, Bergman-cluster and Mackay-cluster-based intermetallics. The chemical composition of the nanoclusters and topological parametres were considered and correlations between them were found. In the future the TTN collection will be transformed into a knowledge database of an expert system.
Keywords
intermetallics; nanocluster analysis; clusters; databases; expert systems
Summary

 

The nanocluster analysis of intermetallics: the collection of Topological Types of Nanoclusters (TTN) and its application

Tatiana G. Akhmetshina, Vladislav A. Blatov

Samara Center for Theoretical Materials Science, Samara National Research University, Ac. Pavlov St. 1, 443011 Samara, Russia, e-mail: b7c04799be4c4akhmetshina.tanya@yandex.ru

Using the data on more than 27,000 crystal structures of intermetallics from the ICSD and Pearson’s Crystal Data and the ToposPro program package [1] we have created the Topological Types of Nanoclusters (TTN) collection, which contains information on the structural building units. The TTN collection contains 1006 polyhedral and 1016 multishell nanoclusters as local configurations of atoms and as primary nanoclusters in intermetallics. We have shown the possibilities of the TTN collection by analysis of icosahedron-, Bergman-cluster and Mackay-cluster-based intermetallics. These clusters are chosen as the most fascinating and frequently encountered structural units in intermetallic compounds. To analyze these structures, we have applied a universal method based on the strict algorithm of searching for the multi-shell onion-like primary nanoclusters that assemble the intermetallic structures [2]. We have considered the chemical composition of the nanoclusters as well as the ways of their local and overall binding. As a result, we have found correlation between chemical composition and topological parameters, which could be very useful for prediction of new intermetallic compounds. For instance, if the inner icosahedron of a Mackay nanocluster consists of the same atoms and composition of the second shell is 30A+12B, the topology of underlying net is body-centered cubic (bcu-x) in 82% cases. Another example concerns icosahedron-based intermetallics: the A@M12 composition is realized in 87 compounds out of which 84 structures are assembled in accordance with the bcu-x motif. In the future we are going to include the information about the distributions of the topological parameters and their correlations to the TTN collection and transform it to a knowledge database of an expert system.

 

[1] Vladislav A. Blatov, Alexander P. Shevchenko, and Davide M. Proserpio Cryst. Growth Des. 2014, 14, 3576-3586 http://topospro.com .

[2] Vladislav A. Blatov Struct Chem. 2012, 23, 955-963.