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

科研成果: Article同行评审

摘要

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.
投稿的翻译标题CALCULATIONS OF SODIUM BORATE SYSTEMS NA2O-B2O3 USING QUANTUM MOLECULAR DYNAMICS
源语言Russian
页(从-至)722-728
页数7
期刊Журнал структурной химии
61
5
DOI
Published - 2020

GRNTI

  • 31.00.00 CHEMISTRY

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  • VAK List

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