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Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes

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Abstract

Context

Through experimental observations and reports, various challenges have been identified in carbon nanotubes (CNT), including Stone Wales (SW) flaws and position flaws. Among these imperfections, point vacancies are the most prevalent in the CNT lattice. However, there is currently no established method for detecting these issues, and the influence of these flaws on the vibrational properties of three-walled carbon nanotubes (TWCNTs) remains uncertain. This research paper introduces a novel approach that utilizes vibrational analysis to detect flaws in TWCNTs. By conducting the first investigation into the impact of point vacancies on the vibrational modal frequencies of TWCNTs, our study bridges these knowledge gaps.

Methods

This study examines the impact of defect quantity on various types of TWCNTs and investigates the vibrational properties of TWCNTs with point vacancies using a molecular structural mechanics technique. A total of 432 TWCNT models were simulated using molecular structural mechanics (MSM), and their modes were identified through finite element (FE) analysis. The fundamental vibration's natural frequency in TWCNTs with defects was then determined. The findings indicate that the depth of the mode shape is influenced by the TWCNTs' diameter, the extent of point vacancy defects, and the boundary condition. It was observed that as the number of vacancy defects increases from 0 to 4%, the natural frequency decreases. The study also establishes the order of TWCNTs with the highest natural vibrational frequency at 0%-point vacancy and \({10}^{-21} gm\) a given attached mass, which follows the sequence of chiral, armchair, and zigzag TWCNTs.

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Authors and Affiliations

  1. Mechatronics Department, G H Patel College of Engineering & Technology, Gujarat-388120, Vallabh-Vidyanagar, India

    Bhavik Ardeshana, Umang Jani & Ajay Patel

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  1. Bhavik Ardeshana
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  2. Umang Jani
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  3. Ajay Patel
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection and analysis were performed by [Bhavik Ardeshana, Umang Jani] and [Dr. Ajay M Patel]. The first draft of the manuscript was written by [Bhavik Ardeshana] and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Ajay Patel.

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Ardeshana, B., Jani, U. & Patel, A. Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes. J Mol Model 29, 214 (2023). https://doi.org/10.1007/s00894-023-05621-5

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