1. Influence of Carboxylation on Structural and Mechanical Properties of Carbon Nanotubes: Composite Reinforcement and Toxicity Reduction Perspectives
- Author
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Karolina Z. Milowska
- Subjects
Materials science ,Physics::Medical Physics ,Composite number ,Mechanical properties of carbon nanotubes ,Nanotechnology ,Carbon nanotube ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,law.invention ,Condensed Matter::Materials Science ,General Energy ,Carboxylation ,Chemical engineering ,Ab initio quantum chemistry methods ,law ,Vacancy defect ,Physics::Atomic and Molecular Clusters ,Density functional theory ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Elastic modulus - Abstract
Carboxylation of carbon nanotubes (CNTs) is an important process that is applied routinely for various applications, in particular for biomedical usage and the manufacturing of next-generation composite materials. This study investigates the influence of carboxylation on the structural and mechanical properties of CNTs. Ab initio calculations were performed within the density functional theory framework for metallic and semiconducting single- and multiwalled CNTs, imperfect and carboxylated at various concentrations, including disorder. The morphologies were analyzed, the stabilities of the carboxylated CNTs were determined, relevant electronic properties were evaluated, and elastic moduli were calculated (Young’s, shear, and bulk moduli, as well as Poisson’s ratio). The properties of grafted (—COOH, —OH, ═O) and imperfect (vacancy defects) CNTs were compared with those of carboxylated CNTs. In particular, both the structural and elastic properties were found to exhibit significant differences between —CO...
- Published
- 2015
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