Mechanical properties of group IV single-walled nanotubes: a finite element approach based on the density functional theory

نویسندگان

چکیده

In this article, the density functional theory is applied to characterize mechanical properties of single-walled nanotubes group IV periodic table. These materials include carbon nanotube, silicon germanium and stanene nanotube. (10,10) armchair nanotube selected for investigation. By establishing a link between potential energy expressions in molecular structural mechanics, finite element approach proposed modeling nanotubes. model, are considered as an assemblage beam elements. Young’s modulus computed by model. carbon, silicon, germanium, tin obtained 1029, 159.82, 83.23, 83.15 GPa, respectively, using theory. Also, gives values 1090, 154.67, 85.2, 82.6 respectively. It shown that model can predict results with good accuracy.

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ژورنال

عنوان ژورنال: Journal of Molecular Modeling

سال: 2021

ISSN: ['0948-5023', '1610-2940']

DOI: https://doi.org/10.1007/s00894-021-04776-3