Molecular dynamics modeling and simulations of a single-walled carbon-nanotube-resonator encapsulating a finite nanoparticle

In this paper, we investigate a cantilevered (3,3) carbon-nanotube-resonator encapsulating finite-length nanoparticle via classical molecular dynamics simulations. We address a modeling technique to perform the effective molecular dynamics simulations to simply obtain the fundamental frequency shifts of the cantilevered single-walled carbon-nanotube-resonator encapsulating a finite nanoparticle. The possible frequency-shift-ranges could be changed with controlling the mass and the position of the encapsulated nanoparticle, and reached 18–55% of the fundamental resonance frequency of bare CNT-resonator. We found an important calibrating single parameter to estimate the possible frequency-shift-ranges, which could be regressed by a quadratic function.

► Presenting modeling technique of the cantilevered carbon-nanotube-resonator encapsulating a finite nanoparticle. ► Performing effective molecular dynamics simulations to simply obtain the fundamental frequency shifts. ► Increasing frequency shift-ranges with increasing the mass of the encapsulated nanoparticle.