Chemical bonding of Ag ions in AgI-based superionic conducting glasses
Chemical bonding of Ag ions in AgI-based superionic conducting glasses
复制标题
AgI基超离子导电玻璃中Ag离子的化学键合
DOI：
10.1016/j.jnoncrysol.2004.08.071
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发表时间：
2004
影响因子：
3.5
通讯作者：
T. Minami
中科院分区：
文献类型：
--
作者：
Y. Kowada;M. Okamoto;I. Tanaka;H. Adachi;M. Tatsumisago;T. Minami
采用DV-Xα团簇方法计算了AgI基超离子导电玻璃的电子态。我们采用了几种不同导电路径的银离子团簇模型。为了比较，还计算了使用Na离子的类似团簇的电子态。用移动阳离子的净电荷和移动阳离子与模型团簇中其它离子的键级讨论了移动阳离子的化学键。Ag离子的总键级随着运动而降低，在路径的中间有一个最小值，在任何导电路径中Ag离子的总键级变化都比Na离子小得多。另一方面，银离子的净电荷随运动的变化与钠离子的变化几乎相同。这些结果表明，在AgI基超离子导电玻璃的快离子导电中，Ag离子键级的微小变化起着重要作用，而不是阳离子净电荷的变化。
The electronic state of AgI-based superionic conducting glasses was calculated by the DV-Xα cluster method. We have adopted several model clusters with different conduction paths of Ag ions. The electronic state of the similar clusters using Na ions was also calculated for comparison. The net charge of moving cations and the total bond order between the moving cation and the other ions in these model clusters were used for discussion of chemical bonding of the moving cation. The total bond order of the moving Ag ion was decreased with the movement and had a minimum at the middle of the path. The variation of the total bond order of the Ag ion was much smaller than that of the Na ion in any conduction paths. On the other hand, the change of the net charge of the Ag ion with the movement was almost the same as that of the Na ion. These results suggest that the smaller change of the total bond order of the Ag ion should play an important role in the fast ion conduction in AgI-based superionic conducting glasses, rather than the change of the net charge of cations.