Aberration corrected imaging of a carbon nanotube encapsulated Lindqvist Ion and correlation with Density Functional Theory

Sloan, Jeremy; Bichoutskaia, Elena; Liu, Z.; Kuganathan, Navaratnarajah; Faulques, Eric; Suenaga, Kazu; Shannon, Ian J.

doi:10.1088/1742-6596/371/1/012018

Cited by 2 publications

(2 citation statements)

References 7 publications

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“…Computational modelling techniques are powerful tools to validate the experimentally determined 1-d crystal structures or molecules confined into SWNTs and predict the electronic properties of the composites. There are many theoretical studies available on the molecular structures encapsulated within SWNTs [18][19][20][21][22][23][24][25][26][27][28] . However, only few theoretical reports are available to model experimentally observed 1-d crystals such as KI 29 , HgTe 30 , CuI 31 , PbI2 32 , Sb2Se3 33 , SnSe 34 , AgI 35 , CdSe 16 and PbTe 17 ).…”

Section: Introductionmentioning

confidence: 99%

Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Kuganathan

Chroneos

2019

Inorganica Chimica Acta

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Section: Introductionmentioning

confidence: 99%

Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Kuganathan

Chroneos

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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Aberration corrected imaging of a carbon nanotube encapsulated Lindqvist Ion and correlation with Density Functional Theory

Cited by 2 publications

References 7 publications

Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

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

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