Theoretical investigation of physical properties for microsystems: atom-cluster-nanostructure

摘要

Software developed by authors for ab initio calculations of energy parameters and physical properties of the microsystems using the scattered wave method allows investigating the changes of their atom-molecular physical characteristics depending on the sizes and dimensions of the systems: atom-molecule-cluster-nanostructure-crystal. Any atoms of Periodic Table calculated in the nonrelativistic approach can form the structure of the considered systems. The work aims to study theoretically the energy and electric characteristics of the atom-molecular systems when the conditions of three-dimensional regulating are fulfilled and the environment are varied. The original software is used to unify the calculation procedure for any state of a system. The regularities of forming of the electronic structure for the microsystems Li -Li2 -Li9 -Li15 -Li91 have been studied. The influence of an environment on the three-dimensional regulating of atoms was analyzed. Also, the differences in the electronic structure of the subsystems within the volume and on the surface were studied. The electronic energies of the structural modifications for the three-dimensional systems were compared. The peculiarities of structure of the heteronuclear systems, using the molecule LiH as an example, have been considered. The problem of a choice of the exchange-correlation contribution into the MT-potential was analyzed. The role of interactions of the valence and core states of a molecule to form the dipole moment function depending on the internuclear separations is discussed.