A Collection of Topological Types of Nanoclusters and Its Application to Icosahedron-Based Intermetallics

作者：Pankova Arina A; Akhmetshina Tatiana G; Blatov Vladislav A^*; Proserpio Davide M

来源：Inorganic Chemistry, 2015, 54(13): 6616-6630.

DOI：10.1021/acs.inorgchem.5b00960

In this study, We carried out a topological and geometrical analysis of more than 27 000 intermetallics. More than 2000 topologically different nanoclusters were determined and stored in an electronic database as the Topological Types of Nanoclusters (TTN) collection. Besides the topology of the nanoclusters,. the TTN collection contains the information on their occurrence as well as on motifs of their assembly in intermetallics; it is included to the set of the ToposPro topological collections. With the TTN collection we analyzed the topology of local binding and overall topological motifs in the 1528 intermetallics assembled with icosahedron-based building units. Taking the TTN collection as a starting point, we present the concept of a knowledge database and an expert system that can be used to process a huge set of data to find general regularities in the crystal structures of intermetallics and to predict some of their features.

• 出版日期2015-7-6