Порівняльна квантовохімічна оцінка процесів літіювання/делітіювання в нанокластерах Sin та нанокомпозитах CmSin
A comparative quantum chemical (РМ3 method) examination has been carried out of lithiation/delithiation processes in Sin nanoclusters and СmSin nanocomposites. These processes in the nanocomposites (25 and ~30% С, respectively) have been shown to effect slightly on the volumes and structures of init...
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| Date: | 2015 |
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| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2015
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| Subjects: | |
| Online Access: | https://www.cpts.com.ua/index.php/cpts/article/view/313 |
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| Journal Title: | Chemistry, Physics and Technology of Surface |
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Chemistry, Physics and Technology of Surface| Summary: | A comparative quantum chemical (РМ3 method) examination has been carried out of lithiation/delithiation processes in Sin nanoclusters and СmSin nanocomposites. These processes in the nanocomposites (25 and ~30% С, respectively) have been shown to effect slightly on the volumes and structures of initial (СmSin), lithiated (Lik=0-52СmSin), and delithiated (Lik=52-0СmSin) silicon-carbon matrices Si/С. Electrodes from such materials should not undergo destructive effect of periodic deformations in charge/discharge cycles. On the contrary, at lesser carbon concentrations (С6Si13 nanocomposite, ~16% С) lithiation results in the 1.8 times hopping expansion of V(С6Si13), and delithiation – in the change in structure of initial silicon-carbon matrix Si/С. For Si/С electrodes with greater (more than 37%) carbon concentration (Сm>18Sin composites), lithiation results in a monotonous increase in the volume (1.3 times for С18Si13 and 1.5 times for С26Si13) whereas delithiatin leads to a considerable change in the initial structure of silicon-carbon matrix. |
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