First-principles study of interfacial interaction between carbon nanotube and Al2O3(0001)

Aditya, Irfan Dwi; Matsunaka, Daisuke; Shibutani, Yoji; Yamamoto, Go

doi:10.1063/1.4973741

Cited by 7 publications

(9 citation statements)

References 53 publications

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“…114 In accordance with established interpretations, 114,115,103 we describe the AmCl 6 3− absorption spectra from the perspective of the free ion. Hence, spectral features were attributed to excitations from the Am III 7 F 0 ′ ground state to 5 L 6 ′ (19 833 cm −1 ), 7 F 5 ′ (12 267 cm −1 ), and 7 F 4 ′ (9721 cm −1 ) excited states. We note the term symbols include a prime mark (′) as an indicator of the intermediate coupling schemes, where substantial j−j coupling renders orbital and spin angular momentum eigenvalues (L and S) as no longer appropriate quantum numbers.…”

Section: ■ Results and Discussionmentioning

confidence: 98%

Covalency in Americium(III) Hexachloride

et al. 2017

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Developing a better understanding of covalency (or orbital mixing) is of fundamental importance. Covalency occupies a central role in directing chemical and physical properties for almost any given compound or material. Hence, the concept of covalency has potential to generate broad and substantial scientific advances, ranging from biological applications to condensed matter physics. Given the importance of orbital mixing combined with the difficultly in measuring covalency, estimating or inferring covalency often leads to fiery debate. Consider the 60-year controversy sparked by Seaborg and co-workers ( Diamond, R. M.; Street, K., Jr.; Seaborg, G. T. J. Am. Chem. Soc. 1954 , 76 , 1461 ) when it was proposed that covalency from 5f-orbitals contributed to the unique behavior of americium in chloride matrixes. Herein, we describe the use of ligand K-edge X-ray absorption spectroscopy (XAS) and electronic structure calculations to quantify the extent of covalent bonding in-arguably-one of the most difficult systems to study, the Am-Cl interaction within AmCl. We observed both 5f- and 6d-orbital mixing with the Cl-3p orbitals; however, contributions from the 6d-orbitals were more substantial. Comparisons with the isoelectronic EuCl indicated that the amount of Cl 3p-mixing with Eu 5d-orbitals was similar to that observed with the Am 6d-orbitals. Meanwhile, the results confirmed Seaborg's 1954 hypothesis that Am 5f-orbital covalency was more substantial than 4f-orbital mixing for Eu.

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Section: ■ Results and Discussionmentioning

confidence: 98%

Covalency in Americium(III) Hexachloride

et al. 2017

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“…As depicted in Figs. 1(a) and (f ), the smallest diameter CNT of (3,0) was relaxed into an arch-like structure on both of Si-and C-terminated SiC surfaces, which is the same structural change as the previous CNT-Al 2 O 3 case in Ref 23…”

mentioning

confidence: 58%

“…3. As a reference, the results for CNT-Al 2 O 3 (0001) calculated in our previous work 23) are also included.…”

Section: Adhesive Energy and Bonding State 341 Adhesive Energymentioning

confidence: 99%

“…Meanwhile, our previous work was mainly devoted to investigate the effects of CNT diameter on the nature of interfacial bonds for different surface terminations of Al 2 O 3 . 23) It has connected the obtained knowledge to the adhesive energy in a qualitative picture. We found that on the O-terminated Al 2 O 3 (0001) surface (equivalent to nonstoichiometric surface), the shape of CNT substantially changed and large amount of charge was transferred from CNT to Al 2 O 3 (0001).…”

Section: Introductionmentioning

confidence: 96%

“…Indeed, several ab-initio calculations have been applied to the insightful adhesion problem between CNTs and ceramic surfaces. 22,23) Hossain has found that CNTs can undergo a higher local deformation on the O-terminated SiO 2 surface rather than on the Si-terminated surface. 22) And also, the CNT/O-terminated SiO 2 produces a higher charge transfer than the CNT/Si-terminated one.…”

Section: Introductionmentioning

confidence: 99%

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Interfacial Interaction between Carbon Nanotube and Stoichio- and Nonstoichiometric Ceramic Surfaces by <i>Ab-Initio</i> Calculations

et al. 2018

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This work deals with the interfacial interaction between single-walled carbon nanotubes (CNTs) and ceramic surfaces of SiC(0001) and ZrO 2 (111) based on the density functional theory. The ab-initio calculations show that the adhesive energy per the projected contact area on the ceramic surfaces depends on not only the diameter of CNTs but also the stoichiometry of the surfaces. For stoichiometric surfaces, such as the Oterminated ZrO 2 (111), the structures of the adsorbed CNTs do not drastically change from the original cylindrical shape and the interfacial interaction is relatively weak. In the case of nonstoichiometric surfaces, such as Si-and C-terminated SiC surfaces and Zr-terminated ZrO 2 surface, they have a strong interaction. Especially for the small-diameter CNTs, the structure was transformed into an arch-like shape. The strong interaction arises from the formation of the mixed covalent-ionic bonding and the subsequent opening of CNTs, which is catalytically induced by the nonstoichiometric surfaces. The covalent and ionic characteristics of the interfacial bonding states are discussed in terms of the integrated crystal orbital Hamilton populations calculation and the Bader charge transfer analysis. These properties of the interface might be related with how a crack propagates on the interface and how large fracture toughness the composite has. CNT-SiC, which has the lower adhesive energy and relatively large covalent strength, results in the slightly increased fracture toughness. And CNT-ZrO 2 with the same lower adhesive energy but the lower covalent strength does in the decreased, as seen in the experimental data.

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A tight-binding model of a carbon nanotube interacting with TiO2 rutile (110) surface

Kostyrko

2021

Applied Surface Science

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First-principles study of interfacial interaction between carbon nanotube and Al2O3(0001)

Cited by 7 publications

References 53 publications

Covalency in Americium(III) Hexachloride

Covalency in Americium(III) Hexachloride

Interfacial Interaction between Carbon Nanotube and Stoichio- and Nonstoichiometric Ceramic Surfaces by <i>Ab-Initio</i> Calculations

A tight-binding model of a carbon nanotube interacting with TiO2 rutile (110) surface

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