Investigation of the structure and properties of several endohedral clusters and generalization of the concept of molecular topological form

Abstract

The problem of structural characterization of nanoparticles and endohedral clusters is discussed. The concept of molecular topological form introduced earlier for the description and classification of stereochemical configurations of organic molecules is generalized. The proposed definition is illustrated taking the Cr(CO)3(C6H6) complex and onion carbon clusters as examples. Topological and geometric characteristics of several multilayer fullerenes are discussed. A basis of invariants for molecular graphs of the icosahedral onion C60@C240@C540 cluster was found. This type of basis can be used for estimations of physicochemical properties of multilayer fullerenes in the topological approximation and for calculations of different topological indices. The results of MNDO/PM3 simulation of molecular and electronic structure of a hypothetical endohedral C20@C60 cluster are reported.