Nano-oscillators based on a C 60 fullerene inside open carbon nanocones: a molecular dynamics study
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(2020) 42:495
TECHNICAL PAPER
Nano‑oscillators based on a C60 fullerene inside open carbon nanocones: a molecular dynamics study S. Ajori1 · F. Sadeghi2,3 · R. Ansari4 Received: 8 February 2019 / Accepted: 13 August 2020 © The Brazilian Society of Mechanical Sciences and Engineering 2020
Abstract This study deals with the mechanical oscillatory behavior of a C 60 fullerene tunneling through open carbon nanocones (CNCs) using molecular dynamics simulations. The van der Waals (vdW) interactions between two molecules are modeled by Lennard–Jones (LJ) potential, while the interatomic interactions between carbon atoms are modeled by Tersoff–Brenner (TB) potential. Considering the two nanostructures to be either rigid or flexible, a comparative study is conducted to get an insight into the effects of initial conditions (initial separation distance and initial velocity) and geometrical parameters (length and radii of nanocone) on the oscillatory behavior of C60-open CNC oscillators. It is found out that the fullerene molecule performs a uniform oscillation inside open CNCs in the case of rigid nanostructures, whereas it performs a decaying oscillation inside nanocones with a considerable decrease in amplitude and significant increase in oscillation frequency in the case of flexible nanostructures. It is further shown that the preferred position of system corresponding to rigid nanostructures occurs inside of nanocone and close to its small end. On the contrary, this position related to flexible ones changes during the oscillation and moves toward the wide end of nanocone. This study can be used as a benchmark for the improvement of gigahertz (GHz) oscillators and related potential applications together with future developments in the field by extending to fractal calculus. Keywords C60 fullerene · Open carbon nanocones · Molecular dynamics simulations · Oscillatory behavior
1 Introduction
Technical Editor: Wallace Moreira Bessa, D.Sc. * F. Sadeghi [email protected] * R. Ansari [email protected] 1
Department of Mechanical Engineering, University of Maragheh, Maragheh, East Azerbaijan Province, Iran
2
Department of Engineering Sciences, Faculty of Advanced Technologies, University of Mohaghegh Ardabili, Namin, Iran
3
Department of Engineering Sciences, Faculty of Advanced Technologies, Sabalan University of Advanced Technologies (SUAT), Namin, Iran
4
Department of Mechanical Engineering, University of Guilan, P. O. Box 3756, Rasht, Iran
The unequaled mechanical, thermal and physical properties of carbon nanostructures together with their simple structures have stimulated significant interest due to their capacity to constitute numerous novel structures [1]. Carbon nanocones (CNCs), viewed as an intermediate structure between a graphene sheet and a carbon nanotube (CNT), were discovered by Ge and Sattler in 1994 [2]. These conical structures might be found on the caps of CNTs and also as free-standing structures generated in a carbon arc [3]. CNCs have found widespread potential application
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