Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites
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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Chuiko Institute of Surface Chemistry of NAS of Ukraine
2015-02-01
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| Series: | Хімія, фізика та технологія поверхні |
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| Online Access: | https://cpts.com.ua/index.php/cpts/article/view/313 |
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| author | M. T. Kartel V. S. Kuts A. G. Grebenyuk Yu. А. Tarasenko |
| author_facet | M. T. Kartel V. S. Kuts A. G. Grebenyuk Yu. А. Tarasenko |
| author_sort | M. T. Kartel |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-1fc52809c5ad4c5aae72f2a7e700e5b8 |
| institution | Kabale University |
| issn | 2079-1704 2518-1238 |
| language | English |
| publishDate | 2015-02-01 |
| publisher | Chuiko Institute of Surface Chemistry of NAS of Ukraine |
| record_format | Article |
| series | Хімія, фізика та технологія поверхні |
| spelling | doaj-art-1fc52809c5ad4c5aae72f2a7e700e5b82025-08-20T03:55:53ZengChuiko Institute of Surface Chemistry of NAS of UkraineХімія, фізика та технологія поверхні2079-17042518-12382015-02-016110.15407/hftp06.01.032Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> NanocompositesM. T. Kartel0V. S. Kuts1A. G. Grebenyuk2Yu. А. Tarasenko3Chuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineA 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.https://cpts.com.ua/index.php/cpts/article/view/313silicon nanoclusterssilicon-carbon nanocompositeslithiation/delithiationspecific volumesemiempirical quantum chemical treatment |
| spellingShingle | M. T. Kartel V. S. Kuts A. G. Grebenyuk Yu. А. Tarasenko Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites Хімія, фізика та технологія поверхні silicon nanoclusters silicon-carbon nanocomposites lithiation/delithiation specific volume semiempirical quantum chemical treatment |
| title | Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites |
| title_full | Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites |
| title_fullStr | Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites |
| title_full_unstemmed | Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites |
| title_short | Comparative Quantum Chemical Examination of Lithiation/Delithiation Processes in Si<sub>n</sub> Nanoclusters and C<sub>m</sub>Si<sub>n</sub> Nanocomposites |
| title_sort | comparative quantum chemical examination of lithiation delithiation processes in si sub n sub nanoclusters and c sub m sub si sub n sub nanocomposites |
| topic | silicon nanoclusters silicon-carbon nanocomposites lithiation/delithiation specific volume semiempirical quantum chemical treatment |
| url | https://cpts.com.ua/index.php/cpts/article/view/313 |
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