Study on collapse controlling of single-wall carbon nanotubes by helium storage
PH Ying and YF Zhao and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 164, 133-138 (2019).
In this paper, we propose a method to control the collapsed nanostructurings of single-walled carbon nanotubes (SWCNTs) by helium storage and the key mechanism is elaborated from the potential energy aspect. The molecular dynamics simulation shows that enough helium atoms could restore the collapsing configuration of (40, 40) carbon nanotubes back to the circular cross section. The length of the flat double carbon atoms layer in the dumbbell type structure and the diameter of nearly circular edges can be precisely altered by adjusting the helium atom numbers. Two key storage rates are introduced to classify the final nanostructures of (5n, 5n) SWCNTs. The relationship between helium numbers and the final configuration is investigated; the analysis method that introduces helium atoms into the cavity of SWCNTs can also be extended to other kinds of molecules.
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