Carbon nanotubes with point defects produced by ionizing radiation: a study using DFTB

• Published in: The European physical journal. D, Atomic, molecular, and optical physics Vol. 77; no. 8
• Main Authors: Macías Labrada, Inés María, Estévez Baños, Luis Ignacio, Codorniu Pujals, Daniel, Márquez Mijares, Maykel
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.08.2023; Springer Nature B.V
• Subjects: Applications of Nonlinear Dynamics and Chaos Theory; Atomic; Carbon nanotubes; Divacancies; Dynamics and Photodynamics: from isolated molecules to the condensed phase; Free energy; Heat of formation; Ionizing radiation; Molecular; Nuclear energy; Nuclear reactor components; Nuclear reactors; Optical and Plasma Physics; Physical Chemistry; Physics; Physics and Astronomy; Point defects; Quantum Information Technology; Quantum Physics; Regular Article – Clusters and Nanostructures; Spectroscopy/Spectrometry; Spintronics
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/s10053-023-00735-0

The effect of the ionizing radiation on the structure and properties of carbon nanotubes (CNTs) is of great theoretical and practical interest, due to their potential applications in the electronics and other fields, including nuclear energy. Although several investigations have been devoted to this issue in the last years, many aspects of that interaction are still not well understood. With the objective of achieving a better understanding of these processes, in the present work the density functional based tight binding method is used to study CNTs of single and multiple layers, in which the kind of defects that typically appear under the action of the radiation (vacancies, divacancies, Stone-Wales defects and other) were introduced. The results related with the energy of formation of those defects and the geometric and energy modifications that take place in the CNTs with different chirality and number of layers are presented. Graphic abstract