Formation and stability of large B6O clusters with icosahedral structure

Abstract

In this paper, the formation and the stability of large B6O icosahedral particles was discussed on the basis of elastic deformation theory. Our calculation illustrate the stability of macroscopic Mackay packing B6O icosahedral particles at high pressure. The transition pressure from rhombohedral structure of B6O particles to macroscopic B6O icosahedral ones was calculated to be 6 GPa, which is in good agreement with the experimental data (4.0-5.52 GPa). The maximum diameter of B6O icosahedral particles at low pressure is estimated to be 200 300 nm.