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- Title
Relative Stability of Digermane Conformers in Nanotubes.
- Authors
Kuznetsov, V. V.; Bochkor, S. A.
- Abstract
Relative stability of the staggered and eclipsed forms of digermane in model single-walled carbon nanotubes has been simulated by means of the PBE/3ζ DFT approximation. It has been shown that the influence of the nanosystem force field on the encapsulated molecule leads to a change in the length of the Ge—Ge bonds and partial charges on the atoms, the formation of a negative electric charge on Ge2H6 molecule and, as a result, to an increase in the relative stability of the eclipsed form for the endo complexes with relatively small nanotube diameter.
- Subjects
NANOTUBES; ELECTRIC charge; CARBON nanotubes
- Publication
Russian Journal of General Chemistry, 2020, Vol 90, Issue 1, p93
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363220010144