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Abstract: The response of a nanographene sheet to external stresses is considered interms of a mechanochemical reaction. The quantum chemical realization of theapproach is based on a coordinate-of-reaction concept for the purpose ofintroducing a mechanochemical internal coordinate MIC that specifies adeformational mode. The related force of response is calculated as the energygradient along the MIC, while the atomic configuration is optimized over all ofthe other coordinates under the MIC constant-pitch elongation. The approach isapplied to the benzene molecule and 5, 5 nanographene. A drastic anisotropyin the microscopic behavior of both objects under elongation along a MIC hasbeen observed when the MIC is oriented either along or normally to the C-Cbonds chain. Both the anisotropy and high stiffness of the nanographeneoriginate at the response of the benzenoid unit to stress.



Autor: Elena F. Sheka, Nadezhda A.Popova, Vera A.Popova, Ekaterina A. Nikitina, Landysh H. Shaymardanova

Fuente: https://arxiv.org/







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