COMPUTER SIMULATIONS OF RDF CURVES FOR NANOCLUSTRES IN VITREOUS B_2O_3

摘要

The structure of vitreous boron oxide (B_2O_3) has been investigated by Molecular Mechanics and Ab-initio-DFT modeling using reported neutron and X-ray diffraction data. Structural models with different amounts of boroxol rings were created using coordination and bonding constraints. The models are generally in good agreement with the experimental data. Models containing small amounts of boroxol rings show significantly larger deviations from experimental data than those with high fractions. Density Functional calculation shows that the bond BO_3―B_3O_6 is the most probable.