Theoretical Investigation of Disclination Defect Interactions in Nanotubes

doi:10.16553/j.cnki.issn1000-985x.2025.0057

Abstract

Abstract: Carbon nanotubes （CNTs） exhibit exceptional physical and chemical properties. The 5/7-dislocation defects are one type of topological defects in carbon-based nanomaterials， significantly influences the mechanical， electrical and thermal properties of CNTs. Therefore， understanding of disclination interaction is significance for the application of CNTs. Analogous to vortex interactions in liquid crystals， the interaction potential between disclinations can be calculated using Green's functions. Furthermore， by considering the coupling of curvature and defect， the defect energy of disclinations in curved system can be obtained. However， due to the cylindrical periodic boundary condition， the Green's function of CNTs obtained by conventional projection is divergent. This work proposes several conformal transformations to resolve the divergence issue. Through comparative evaluation of multiple transformation strategies， a method to seek conformal transformation is proposed. Ultimately， an optimal cylindrical Green's function satisfying periodic， symmetric， continuous and smooth constraints is identified. By then the defect energy of disclinations and the distribution of disclination potential in nanotubes are obtained. The defect energy reveals why positive and negative disclinations tent to exist as disclination pairs or on the both sides of nanotubes. The equal potential surface of defect energy in the nanotube is almost circular near the core of disclination， is spindle shape far away from the disclination， and is near straight line when it is very far. The results provide important theoretical guidance for the applications of CNTs.

Key words: nanotube; defect energy of disclination; cylindrical Green's function; conformal transformation

CLC Number:

TB303

ZHAI Xiaobo, ZHANG Tantao, HUANG Xueli, ZENG Yu, XIE You. Theoretical Investigation of Disclination Defect Interactions in Nanotubes[J]. Journal of Synthetic Crystals, 2025, 54(9): 1593-1599.

Figures/Tables 2

References 26

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