Electronic states of Ag ions in AgI-based superionic conducting glasses
Electronic states of Ag ions in AgI-based superionic conducting glasses
复制标题
AgI基超离子导电玻璃中Ag离子的电子态
DOI：
10.1016/s0022-3093(98)00478-5
复制
发表时间：
1998
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;H. Adachi;M. Tatsumisago;T. Minami
用DV-Xα团簇方法计算了AgI基超离子导电玻璃的电子态。对AgI 4四面体单元进行了计算。NaI 4四面体单元也被认为是与AgI 4单元的比较。AgI_4团簇中Ag离子的净电荷约为+0.08，小于Na离子在NaI_4团簇中的净电荷+0.39。然而，Ag和I离子之间的键级与NaI 4簇中Na和I离子之间的键级几乎相同。这一结果表明，AgI 4簇中的Ag和I离子之间的总相互作用（包括离子键和共价键）小于NaI 4簇中的Na和I离子之间的相互作用。Ag离子的这种特征电子态是Ag离子在AgI基玻璃中快速运动的原因之一。
Electronic states of AgI-based superionic conducting glasses have been calculated by the DV-Xα cluster method. The calculation was carried out for the AgI4tetrahedral unit. The NaI4tetrahedral unit was also considered for comparison with the AgI4unit. The net charge of the Ag ion in the AgI4cluster was found to be about +0.08, which was smaller than that of the Na ion, +0.39, in the NaI4cluster. The bond order between the Ag and the I ions, however, was almost the same as that between the Na and the I ions in the NaI4cluster. This result suggests that the total interaction between the Ag and the I ions, including both ionic and covalent bonding in the AgI4cluster, is smaller than that between the Na and the I ions in the NaI4cluster. This characteristic electronic state of the Ag ion is one of the causes of the fast movement of Ag ions in AgI-based glasses.