Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes

Mansoor H Alshehri

doi:10.1155/2019/8240587

Abstract

Herein, the encapsulation mechanism of nickel atoms into carbon and boron nitride nanotubes is investigated to determine the interaction energies between the nickel atom and a nanotube. Classical modelling procedures, together with the 6-12 Lennard-Jones potential function and the hybrid discrete-continuous approach, are used to calculate the interaction of a nickel atoms with(i,i)armchair and(i,0)zigzag single-walled nanotubes. Analytical expressions for the interaction energies are obtained to determine the optimal radii of the tubes to enclose the nickel atom by determining the radii that give the minimum interaction energies. We first investigate the suction energy of the nickel atom entering the nanotube. The atom is assumed to be placed on the axis and near an open end of a semi-infinite, single-walled nanotube. Moreover, the equilibrium offset positions of the nickel atoms are found with reference to the cross-section of the nanotubes. The results may further the understanding of the encapsulation of Ni atoms inside defective nanotubes. Furthermore, the results may also aid in the design of nanotube-based materials and increase the understanding of their nanomagnetic applications and potential uses in other areas of nanotechnology.

Highlights

The discovery of nanotubes such as carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) has had an enormous impact on the study of many technological materials and nanomaterials [1,2,3,4]
We observe that the nanotubes with radii bigger than ≈ 2 Aare accepted the Ni atom for both CNTs and BNNTs, and the values of interaction energy of Ni atom with nanotubes have been found increasing with radius of the nanotube growth
By minimizing the energy, the results predict that the optimal of the values of the radius to enclose the Ni atom are 2.0344 Aand 2.072 Afor CNT and BNNT corresponding (3, 3) armchair nanotube and 2.741 Aand 2.790 Afor CNT and BNNT corresponding (7, 0) zigzag nanotube, respectively

Summary

Introduction

The discovery of nanotubes such as carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) has had an enormous impact on the study of many technological materials and nanomaterials [1,2,3,4]. CNTs comprise entirely carbon (C) atoms, while BNNTs contain an equal number of nitrogen (N) and boron (B) atoms These nanotubes have a onedimensional tubular structure. Yang et al [21] investigated the interaction of Ni atoms with (5,5) armchair and (10,0) zigzag singlewalled carbon nanotubes using density functional theory calculations. Their results showed that the energies for Ni binding to CNTs and the structures of CNTs are affected by the intrinsic defects which include double vacancies, single vacancies, and Stone-Wales defects. We use the LennardJones potential function together with the hybrid discretecontinuous approach to determine the optimal nanotube size to encapsulate Ni atoms

Potential Energy

Suction Energy of Ni Atom Entering Single-Walled Nanotube

An Offset Ni Atom Inside a Single-Walled Nanotube

Conclusions