The theory of a local structure of substances with the nanosize dispersity

S.V. Pishchasnkiy, E.V. Kustov
National Research University “Moscow Power Engineering Institute”, RU

Keywords: nanostructures, nanoscale materials, nanostructure prediction


Distribution of Natoms is determined by the assignment of basis and fundamental field of distribution by means of a generating matrix (GM) of N dimension which determines a construction of atom-pair bindings and matrix of a structural fragment (SF), which determine a geometrical arrangement of SF polyhedron: quantity of vertexes, facets and edges, coordination of vertexes and orders of facets. This matrix allows to determine types, degeneration numbers and energy of molecular orbitals (MO) of polyhedron and their types of C3nv (n=N/3)symmetry group representations. Importing changes in GM in the form of certain sequence of removal of its devices or polyhedron edges it is possible to obtain new SF matrixes of various configurations of given structural fragment of N atoms, and at removal of lines – it sub-configurations of smaller dimensionality. The problem of build-up of generating matrix of the structural fragments with n =9, 12, 15, 18, 21 and 24 atoms is solved. It is simultaneously obtained not only geometrical, but also MO structures of the basic configurations and them sub-configurations. Using this method all possible structural fragments of nano particles with N ≤ 24 atoms may be generated.