The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials

Cazorla, Claudio

doi:10.1016/j.ccr.2015.05.002

Cited by 42 publications

(42 citation statements)

References 300 publications

(380 reference statements)

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“…This technical aspect suggests that accurate calculation of the Peierls stress with Method A and quantum atomistic or electronic first-principles simulation techniques (in which typically N ∼ 10 2 -10 3 atoms [11,32]) is hardly achievable in practice. Moreover, by construction customary electronic first-principles techniques (e.g., plane-wave density functional theory [5,33]) generally demand the application of periodic boundary conditions in all directions in order to ensure the periodicity and continuity of the electrostatic potential in space. Therefore, it is desirable to work out reliable τ P computational methods in which all boundaries of the simulation cell are treated equally.…”

Section: Methods B: Periodic Boundary Conditionsmentioning

confidence: 99%

“…This comparison comes to show that edge dislocations in classical hcp rare-gas solids are much more mobile than in structurally analogous metals. The origins of such differences may reside on the interatomic interactions (mind that the atomic masses of Zr and Xe atoms are roughly comparable), which in the case of rare gases are extremely weak [33].…”

Section: Dislocation Mobility: Finite-t Simulationsmentioning

confidence: 99%

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Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical

et al. 2018

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Abstract:We study the structural and mobility properties of edge dislocations in rare-gas crystals with the hexagonal close-packed (hcp) structure by using classical simulation techniques. Our results are discussed in the light of recent experimental and theoretical studies on hcp 4 He, an archetypal quantum crystal. According to our simulations classical hcp rare-gas crystals present a strong tendency towards dislocation dissociation into Shockley partials in the basal plane, similarly to what is observed in solid helium. This is due to the presence of a low-energy metastable stacking fault, of the order of 0.1 mJ/m 2 , that can get further reduced by quantum nuclear effects. We compute the minimum shear stress that induces glide of dislocations within the hcp basal plane at zero temperature, namely, the Peierls stress, and find a characteristic value of the order of 1 MPa. This threshold value is similar to the Peierls stress reported for metallic hcp solids (Zr and Cd) but orders of magnitude larger than the one estimated for solid helium. We find, however, that in contrast to classical hcp metals but in analogy to solid helium, glide of edge dislocations can be thermally activated at very low temperatures, T∼10 K, in the absence of any applied shear stress.

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Section: Methods B: Periodic Boundary Conditionsmentioning

confidence: 99%

Section: Dislocation Mobility: Finite-t Simulationsmentioning

confidence: 99%

Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical

et al. 2018

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“…All calculations performed in this study are only Γ points. The structures and electronic states of C 20 , C 20 -Li + (denoted by C 20 -Li + ), and C 20 -Li atom (denoted by C 20 -Li) were calculated using the CAM-B3LYP functional, which produces accurate results for long-range interactions, and these results were combined with several basis sets [20][21][22][23]. Calculations on C 20 and C 20 -Li + were performed using the RCAM-B3LYP functional.…”

Section: Methods Of Calculationmentioning

confidence: 99%

DFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms

Kawabata

Tachikawa

2017

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Abstract:The smallest fullerene C 20 with positive electron affinity is considered to be a new organic nano-electronic material. The binding structures and electronic states of lithium ions and atoms (Li + and Li) trapped on the surface of C 20 have been investigated by means of density functional theory (DFT) calculation to elucidate the nature of their interaction. It was found that a Li + can bind to only one site of C 20 . This is, specifically, on top of the site where Li + binds to the carbon atom of C 20 . On the other hand, in the case of a Li atom, two structures were obtained besides the on-top structure. One was pentagonal structure which included a Li atom on a five-membered ring of C 20 . The other was a triangular structure in which the Li atom bind to the the carbon-carbon bond of C 20 . Finally, the nature of the interactions between Li ions or atoms and the C 20 cluster was discussed on the basis of theoretical results.

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“…In recent years, such calculations have become a powerful tool for quantitative description of adsorption characteristics of various molecules on carbon materials, in particular CNTs and graphene sheets [14]. Adsorption of many kinds of molecules on CNTs of various structures had been considered so far in such computational studies (see [14] and references therein), and high predictive power of this theoretical method is now generally accepted.…”

Section: Introductionmentioning

confidence: 99%

“…Adsorption of many kinds of molecules on CNTs of various structures had been considered so far in such computational studies (see [14] and references therein), and high predictive power of this theoretical method is now generally accepted. However, to the best of our knowledge, adsorption of Cr(VI) molecules on carbon nanostructured compounds (CNTs, fullerenes, graphene) has never been studied so far by the electronic structure calculations.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene

et al. 2017

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Density functional theory (DFT) computations of the electronic structures of undoped, B- and N-doped CNT(3,3), CNT(5,5) carbon nanotubes, and graphene with adsorbed chromate anions CrO4 2− were performed within molecular cluster approach. Relaxed geometries, binding energies, charge differences of the adsorbed CrO4 2− anions, and electronic wave function contour plots were calculated using B3LYP hybrid exchange-correlation functional. Oscillator strengths of electronic transitions of CrO4 2− anions adsorbed on the surfaces of studied carbon nanostructures were calculated by the TD-DFT method. Calculations reveal covalent bonding between the anion and the adsorbents in all studied adsorption configurations. For all studied types of adsorbent structures, doping with N strengthens chemical bonding with CrO4 2− anions, providing a ~2-eV increase in binding energies comparatively to adsorption of the anion on undoped adsorbents. Additional electronic transitions of CrO4 2− anions appear in the orange-green spectral region when the anions are adsorbed on the N-doped low-diameter carbon nanotubes CNT(3,3) and CNT(5,5).

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The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials

Cited by 42 publications

References 300 publications

Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical

Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical

DFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms

Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene

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