Encapsulation of monocyclic carbon clusters into carbon nanotubes: A continuum modeling approach

IF 4.2 Q2 NANOSCIENCE & NANOTECHNOLOGY
Cheriyacheruvakkara Owais, Mahroof Kalathingal, R. Swathi
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引用次数: 2

Abstract

Carbon clusters are challenging to produce and isolate due to their highly reactive nature. One of the strategies for their isolation is to encapsulate the clusters into carbon nanotubes (CNTs) of appropriate radii. Herein, we have investigated the energetics for the encapsulation of the monocyclic carbon rings, C n ( n = 10 , 12 , 14 , 16 , 18 , 20 , and 22 ) into CNTs of various radii using the continuum approximation. The encapsulation is driven by the non-covalent interactions between the carbon rings and the CNTs. The analyzes of the axial forces and the interaction energies at various orientations and positions of centers of mass of the rings with respect to the CNT axes clearly suggested the role of the tube radius in governing the energetics of encapsulation. Estimation of the acceptance and the suction energies as a function of CNT radius led to the prediction that the CNTs with radii of 5.38 Å, 5.83 Å, 6.25 Å, 6.68 Å, 7.07 Å, 7.51 Å, and 7.90 Å can efficiently encapsulate C10, C12, C14, C16, C18, C20, and C22 rings, respectively. In the limit of large tube radii, the numerical results lead to those obtained for carbon ring adsorption on graphene. Furthermore, the continuum approach enabled us to explore the potential energy surfaces thereby arriving at the equilibrium configurations of the rings inside the CNTs. Such an analysis is invaluable because of the enormous computational cost associated with quantum chemical calculations.
单环碳簇封装成碳纳米管:连续体建模方法
由于碳团簇具有高度反应性,因此其生产和分离具有挑战性。隔离它们的策略之一是将簇封装在适当半径的碳纳米管(CNTs)中。在此,我们使用连续统近似研究了单环碳环cn (n = 10、12、14、16、18、20和22)被包封成不同半径的碳纳米管的能量学。碳环与碳纳米管之间的非共价相互作用驱动了碳包封。分析了环在不同方向和质心位置的轴向力和相互作用能对碳纳米管轴的影响,明确了管半径对包封力的影响。通过估算碳纳米管半径对吸力和接受能的影响,可以预测半径分别为5.38 Å、5.83 Å、6.25 Å、6.68 Å、7.07 Å、7.51 Å和7.90 Å的碳纳米管可以有效地封装C10、C12、C14、C16、C18、C20和C22环。在大管半径的限制下,数值结果与碳环在石墨烯上吸附的结果一致。此外,连续介质方法使我们能够探索势能面,从而得到CNTs内部环的平衡构型。这样的分析是无价的,因为与量子化学计算相关的巨大计算成本。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
6.00
自引率
1.70%
发文量
24
期刊介绍: Proceedings of the Institution of Mechanical Engineers Part N-Journal of Nanomaterials Nanoengineering and Nanosystems is a peer-reviewed scientific journal published since 2004 by SAGE Publications on behalf of the Institution of Mechanical Engineers. The journal focuses on research in the field of nanoengineering, nanoscience and nanotechnology and aims to publish high quality academic papers in this field. In addition, the journal is indexed in several reputable academic databases and abstracting services, including Scopus, Compendex, and CSA's Advanced Polymers Abstracts, Composites Industry Abstracts, and Earthquake Engineering Abstracts.
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