2015
DOI: 10.1021/acs.jpcc.5b08402
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Influence of Carboxylation on Structural and Mechanical Properties of Carbon Nanotubes: Composite Reinforcement and Toxicity Reduction Perspectives

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 concentr… Show more

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Cited by 19 publications
(15 citation statements)
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“…Chemical functionalisation of CNTs has attracted considerable interest and is widely used to improve solubility of CNTs in different aqueous media (Yang et al., ). Among numerous chemical functionalisation methods, carboxylation is the most commonly used approach for preparation of CNTs that are well applicable in biomedical technology and also manufacturing of next‐generation composite materials (Milowska, ). Additionally, carboxyl groups are generated on CNTs as a by‐product of acidic purification of raw CNTs to remove metallic and carbonaceous impurities.…”
Section: Introductionmentioning
confidence: 99%
“…Chemical functionalisation of CNTs has attracted considerable interest and is widely used to improve solubility of CNTs in different aqueous media (Yang et al., ). Among numerous chemical functionalisation methods, carboxylation is the most commonly used approach for preparation of CNTs that are well applicable in biomedical technology and also manufacturing of next‐generation composite materials (Milowska, ). Additionally, carboxyl groups are generated on CNTs as a by‐product of acidic purification of raw CNTs to remove metallic and carbonaceous impurities.…”
Section: Introductionmentioning
confidence: 99%
“…Interestingly, the greatest deformation of the CNT structure is observed in the Al-doped embedded system. The deformation even exceeds that observed in the Ni embedded case and is almost the same degree of distortion that can be induced by covalent functionalization 16 . Al atoms, which tend to create longer bonds with C atoms than do Cu atoms 21 , are trapped by surrounding Cu layers inside the composite and exhibit behaviour which is different from metal-CNT systems containing only one type of metal 21,28 .…”
Section: Calculationsmentioning
confidence: 65%
“…Good wettability reduces the metal-CNT electrical resistance by enhancing the contact area 34 . Wetting properties can be theoretically described by combined analysis of the matrix internal surface energy 28 γ, the interface strength 32 τ, and changes in CNT structure 26 described by the coefficient of CNT radius variation, CV 16 (see ESI † for details). Formation of a continuous or quasi-continuous metallic layer adsorbed on the lateral surface of a nanotube is preferred when τ is high, whereas the separation tendency leading to the formation of a metal cluster is observed when γ is low.…”
Section: Calculationsmentioning
confidence: 99%
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“…Chemical modifications of CNT surface comprise the main strategy to enhance their interfacial interaction with other materials. [4][5][6] Acid treatments are the most commonly used method for insertion of covalently bonded functional groups, [7][8][9] among other less usual approaches involving ozone, [10][11][12] oxygen plasma [12][13][14] and ultraviolet radiation. 15 Acid treatments generally use nitric (HNO 3 ) and sulfuric (H 2 SO 4 ) acids in ultrasound, [16][17][18][19][20][21][22][23][24] reflux 8,9,[21][22][23][25][26][27][28][29] or ultrasound followed by reflux, 22,30 besides the less common use of microwave.…”
Section: Introductionmentioning
confidence: 99%