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- 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.
- Authors
Kartel, M. T.; Kuts, V. S.; Grebenyuk, A. G.; Tarasenko, Yu. A.
- Abstract
A comparative quantum chemical (PM3 method) examination has been carried out of lithiation/delithiation processes in Sin nanoclusters and CmSin nanocomposites. These processes in the nanocomposites (25 and ∼30 % C, respectively) have been shown to effect slightly on the volumes and structures of initial (CmSin), lithiated (Lik=0-52 CmSin), and delithiated (Li k=52-0 CmSin) silicon-carbon matrices Si/C. Electrodes from such materials should not undergo destructive effect of periodic deformations in charge/discharge cycles. On the contrary, at lesser carbon concentrations (C6Si13 nanocomposite, ∼16 % C) lithiation results in the 1.8 times hopping expansion of V(C6Si13), and delithiation - in the change in structure of initial silicon-carbon matrix Si/C. For Si/C electrodes with greater (more than 37 %) carbon concentration C m>18 Sin composites), lithiation results in a monotonous increase in the volume (1.3 times for C18Si13 and 1.5 times for C26Si13) whereas delithiatin leads to a considerable change in the initial structure of silicon-carbon matrix.
- Subjects
QUANTUM chemistry; LITHIATION; NANOCOMPOSITE materials; ELECTRODES; ROCK deformation
- Publication
Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2015, Vol 6, Issue 1, p32
- ISSN
2079-1704
- Publication type
Article
- DOI
10.15407/hftp06.01.032