COMPUTER AIDED DESIGN OF SUPERCRYSTAL PHYSICAL PROPERTIES

Brazhe Rudolf Alexandrovich, Doctor of physical and mathematical sciences, head of sub-department of physics, Ulyanovsk State Technical University, brazhe@ulstu.ru
Karenin Aleksey Alexandrovich, Postgraduate student, Ulyanovsk State Technical University, aspralx86@mail.ru

539.23:548.12

The article demonstrates the possibility of solid state crystalline structures existence, which are called supracrystals. Unlike ordinary crystals, there are no separate atoms or ions in the nodes of crystalline lattices. They are replaced by symmetric atomic associates. The authors determines symmetry classes of 2D- and 3D-supracrystals. The bond length, energy per one atom, bond energy, and gap energy of 2D- and 3D-supracrystals consist of C, Si, B, N, S are calculated by the program A-5.8.4 in Hartree – Fock approximation. Unusual properties of supracrystals are of interest for their production and practical use.

supracrystals, bond energy, gap energy.