РАСЧЕТЫ НАТРИЕВО-БОРАТНЫХ СИСТЕМ NA2O-B2O3 МЕТОДОМ КВАНТОВОЙ МОЛЕКУЛЯРНОЙ ДИНАМИКИ

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Resumen

The electronic structure and complexation in sodium borate network of the 80%B2O3-20%Na2O melt doped by 1% of Nd atoms at T = 1273 K was studied by quantum molecular dynamics using the SIESTA package. The obtained density of states allowed explaining some electronic transitions established previously in experimental studies of spectral characteristics of the xNa2O-(100-x)B2O3 system doped by Nd3+. The calculated atomic radial distribution functions show characteristic distances which are in a good agreement with those predicted earlier for the systems containing boron and oxygen complexes.
Título traducido de la contribuciónCALCULATIONS OF SODIUM BORATE SYSTEMS NA2O-B2O3 USING QUANTUM MOLECULAR DYNAMICS
Idioma originalRussian
Páginas (desde-hasta)722-728
Número de páginas7
PublicaciónЖурнал структурной химии
Volumen61
N.º5
DOI
EstadoPublished - 2020

GRNTI

  • 31.00.00 CHEMISTRY

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  • VAK List

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