Chemical bonding and lithium ion conductions in Li3N

概要

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Electronic states of Li ions during the ionic jumps in the Li3N crystalwas discussed on the basis of the first principle molecular orbital calculations.The movements of the Li ions were simulated by several model clusters withdifferent positions of the moving cation. The net charge of the moving Liion and the total bond overlap population between the moving Li ion and theother ions were used for discussion of chemical bonding of the moving Li ion.Furthermore we have estimated the local cluster energy (LCE) to compare theenergy change in the different moving path of the Li ion. The total bondoverlap population of the moving Li ion along the conduction path changedsmaller than those of the other paths.On the other hand, the changes of thenet charges of the moving Li ions were similar in any paths. The change ofthe LCE in the model cluster of the conduction path was much smaller thanthat in another model cluster.As the results, the smaller change of the totalbond overlap population of the moving Li ions played an important role forthe fast ion movement in the Li ion conductors, rather than the change of thenet charge of the moving Li ions. This bonding state of the moving Li ionsis one of the characteristics of the electronic state in Li ion conductors.
2009-05-14