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| Title: | Chemical bonding and lithium ion conductions in Li3N |
| Authors: | Kowada, Y
Tatsumisago, M
Minami, T |
| Keywords: | Li ion conductor
theoretical calculation
First principle MO
method
the DV-Xα cluster method |
| Issue Date: | 14-May-2009 |
| Publisher: | Elsevier |
| Abstract: | Electronic states of Li ions during the ionic jumps in the Li3N crystal
was discussed on the basis of the first principle molecular orbital calculations.The movements of the Li ions were simulated by several model clusters with
different positions of the moving cation. The net charge of the moving Li
ion and the total bond overlap population between the moving Li ion and the
other ions were used for discussion of chemical bonding of the moving Li ion.
Furthermore we have estimated the local cluster energy (LCE) to compare the
energy change in the different moving path of the Li ion. The total bond
overlap population of the moving Li ion along the conduction path changed
smaller than those of the other paths.On the other hand, the changes of the
net charges of the moving Li ions were similar in any paths. The change of
the LCE in the model cluster of the conduction path was much smaller than
that in another model cluster.As the results, the smaller change of the total
bond overlap population of the moving Li ions played an important role for
the fast ion movement in the Li ion conductors, rather than the change of the
net charge of the moving Li ions. This bonding state of the moving Li ions
is one of the characteristics of the electronic state in Li ion conductors. |
| URI: | http://hdl.handle.net/10132/3414 |
| Appears in Collections: | a.1.2 学術雑誌掲載論文(著者版)
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Please use this identifier to cite or link to this item:
http://hdl.handle.net/10132/3414
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