Simulation of self-organization of basic structural units in the high-boron compounds

Abstract

The results of computer simulation of formation structure boron, aluminum boride and magnesium boride clusters by quantum-chemical methods from first principles within the cluster approach are presented. It is found that the octahedral and icosahedral boron clusters have a high tendency to self-organization with both metal atoms (aluminum, magnesium) and between themselves. The calculations were performed using the software Gaussian'03 complex within the electron density functional theory in the approximation B3LYP / STO-3G. Formation are presented.