Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Kuganathan, Navaratnarajah; Chroneos, Alexander

doi:10.1016/j.ica.2019.01.027

Cited by 8 publications

(8 citation statements)

References 53 publications

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“…Computational methods provide valuable information to predict the structure, filling behavior, template effects and interaction of the inorganic guests with the nanotubes [47]. In fact, most of the examples highlighted in this review were supported by theoretical investigations [48].…”

Section: Selected Examples Of Confined Na Nocrystalsmentioning

confidence: 82%

“…Thus, encapsulation within the cavities of CNTs can favour the formation of new low-dimensional allotropes [7] with special interest as semiconductors or sensors. Taking advantage of the versatility that the nanoencapsulation offers, CNTs can be used to prepare new hybrids with applications in nanoelectronics, optics and solar cells [47,79]. CNTs can also be used as directing and protecting agents to carry reactions involving sensitive materials within their cavities (nanoreactors), in some cases in absence of catalyst or to control de size of the desired product [80], thus opening up many possibilities to develop new strategies of synthesis.…”

Section: Selected Examples Of Confined Na Nocrystalsmentioning

confidence: 99%

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Structure of inorganic nanocrystals confined within carbon nanotubes

Sandoval

Flahaut

2019

Inorganica Chimica Acta

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Section: Selected Examples Of Confined Na Nocrystalsmentioning

confidence: 82%

Section: Selected Examples Of Confined Na Nocrystalsmentioning

confidence: 99%

Structure of inorganic nanocrystals confined within carbon nanotubes

Sandoval

Flahaut

2019

Inorganica Chimica Acta

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“…The DFT method is powerful tool to model periodic systems (e.g., C12A7) and provide accurate information on structures, electronic structures, charge transfer and weak intermolecular forces. In previous studies, we used DFT methods to model a variety of species encapsulated in different host materials [38,39,40,41,42,43,44,45,46,47,48,49,50,51]. There were 118 and 116 atoms present in the stoichiometric and electride forms of the cubic supercell, respectively.…”

Section: Methodsmentioning

confidence: 99%

Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

Kuganathan

Chroneos

2019

Nanomaterials

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Technetium (99Tc) is an important long-lived radionuclide released from various activities including nuclear waste processing, nuclear accidents and atmospheric nuclear weapon testing. The removal of 99Tc from the environment is a challenging task, and chemical capture by stable ceramic host systems is an efficient strategy to minimise the hazard. Here we use density functional theory with dispersion correction (DFT+D) to examine the capability of the porous inorganic framework material C12A7 that can be used as a filter material in different places such as industries and nuclear power stations to encapsulate Tc in the form of atoms and dimers. The present study shows that both the stoichiometric and electride forms of C12A7 strongly encapsulate a single Tc atom. The electride form exhibits a significant enhancement in the encapsulation. Although the second Tc encapsulation is also energetically favourable in both forms, the two Tc atoms prefer to aggregate, forming a dimer.

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“…A variety of atoms [13,14], molecules [15,16], one-dimensional nanocrystals [17][18][19][20][21], nanowires [22,23], and nanoribbons [24,25] have been encapsulated experimentally inside the SWNTs. The filling of bulk material has led to the formation of the one-dimensional nanocrystal, which is different from the bulk structure [26,27].…”

Section: Introductionmentioning

confidence: 99%

Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes

Kuganathan

Ganeshalingam

2021

Micro

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Functionalisation of single-walled carbon nanotubes (SWNTs) with atoms and molecules has the potential to prepare charge–transfer complexes for numerous applications. Here, we used density functional theory with dispersion correction (DFT + D) to examine the encapsulation and adsorption efficacy of single-walled carbon nanotubes to trap halogens. Our calculations show that encapsulation is exoergic with respect to gas-phase atoms. The stability of atoms inside SWNTs is revealed by the charge transfer between nanotubes and halogens. Encapsulation of halogens in the form of diatomic molecules is favourable with respect to both atoms and diatomic molecules as reference states. The adsorption of halogens on the outer surfaces of SWNTs is also exothermic. In all cases, the degree of encapsulation, adsorption, and charge transfer is reflected by the electronegativity of halogens.

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Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Cited by 8 publications

References 53 publications

Structure of inorganic nanocrystals confined within carbon nanotubes

Structure of inorganic nanocrystals confined within carbon nanotubes

Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes

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