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 Nd. 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.

中文翻译：

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使用量子分子动力学计算硼酸钠体系 Na2O-B2O3

使用 SIESTA 包通过量子分子动力学研究了在 T = 1273 K 时掺杂 1% Nd 原子的 80%B2O3–20%Na2O 熔体的硼酸钠网络中的电子结构和络合。获得的态密度可以解释先前在 Nd 掺杂的 xNa2O-(100-x)B2O3 系统的光谱特性的实验研究中建立的一些电子跃迁。计算出的原子径向分布函数显示的特征距离与早先针对含硼和氧配合物的系统预测的特征距离非常吻合。