Structure and Stability of Molybdenum Sulfide Fullerenes

Enyashin, Andrey N.; Gemming, Sibylle; Bar‐Sadan, Maya; Popovitz‐Biro, Ronit; Hong, Sung You; Prior, Yehiam; Tenne, Reshef; Seifert, Gotthard

doi:10.1002/anie.200602136

Cited by 89 publications

(90 citation statements)

References 21 publications

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“…To calculate the structure of larger nanooctahedra a phenomenological model based on the DFTB-MD method was developed. Further details on the calculation and construction principles are given in references (15,16). The multislice iteration and the electron optical imaging were calculated using EMS image simulation software (24).…”

Section: Methodsmentioning

confidence: 99%

“…In analogy to carbon fullerenes, and to the BN system, closed inorganic cages produced by energetic techniques are also expected to be highly symmetric and to occur in a specific size range (13). In a previous study, density functional tight binding calculations (DFTB) proceeded by molecular dynamics (MD) annealing were used to elucidate the structure and electronic properties of octahedral MoS 2 fullerenes (15,16). These octahedral particles manifest the strong relation between shape and properties, even among structures of the same size and composition.…”

mentioning

confidence: 99%

“…The theoretical calculations resulted in 15 suggested structure models of the nanooctahedra, which differed in their construction principles (arrangement of facets, edges, and vertices) (15,16). By estimating energetic properties of these structure models, a stability curve was constructed from the model calculations, which could be compared with size statistics extracted from the experimental images.…”

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confidence: 99%

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Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

Bar‐Sadan

Houben

Enyashin

et al. 2008

Proc. Natl. Acad. Sci. U.S.A.

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The characterization of nanostructures down to the atomic scale is essential to understand some physical properties. Such a characterization is possible today using direct imaging methods such as aberration-corrected high-resolution transmission electron microscopy (HRTEM), when iteratively backed by advanced modeling produced by theoretical structure calculations and image calculations. Aberration-corrected HRTEM is therefore extremely useful for investigating low-dimensional structures, such as inorganic fullerene-like particles and inorganic nanotubes. The atomic arrangement in these nanostructures can lead to new insights into the growth mechanism or physical properties, where imminent commercial applications are unfolding. This article will focus on two structures that are symmetric and reproducible. The first structure that will be dealt with is the smallest stable symmetric closed-cage structure in the inorganic system, a MoS 2 nanooctahedron. It is investigated by means of aberration-corrected microscopy which allowed validating the suggested DFTB-MD model. It will be shown that structures diverging from the energetically most stable structures are present in the laser ablated soot and that the alignment of the different shells is parallel, unlike the bulk material where the alignment is antiparallel. These findings correspond well with the high-energy synthetic route and they provide more insight into the growth mechanism. The second structure studied is WS2 nanotubes, which have already been shown to have a unique structure with very desirable mechanical properties. The joint HRTEM study combined with modeling reveals new information regarding the chirality of the different shells and provides a better understanding of their growth mechanism.aberration-corrected high-resolution transmission electron microscopy ͉ inorganic closed-cage structures

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Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

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confidence: 99%

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Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

Bar‐Sadan

Houben

Enyashin

et al. 2008

Proc. Natl. Acad. Sci. U.S.A.

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“…This method have been already successfully applied for numerous studies of chalcogenide nanostructures [10][11][12][13]. The tight-binding parameters (SlaterKoster tables) were evaluated to reproduce the structural and electronic properties of the bulk compound ReS 2 [24].…”

Section: Originalmentioning

confidence: 99%

Stability and electronic properties of rhenium sulfide nanotubes

Enyashin

Popov

Seifert

2008

Physica Status Solidi (b)

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The structural properties, the stability and the electronic properties of single‐walled ReS2 nanotubes are studied for the first time using the density‐functional tight‐binding method (DFTB). It is found, that the properties of these nanotubes are determined essentially by the electronic structure causing unique character of intralayer metal–metal bonding within their walls, which evokes their semiconducting character and the highest stiffness after carbon and BN nanotubes. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…These nanostructures were proposed first in [13,14] and realized in [15,16]. Indeed, MoS 2 nanooctahedra/nanotetrahedra were obtained by rapid quenching of laser- [15][16][17][18] or solar- [19] ablated MoS 2 soot or by an arc-discharge process [20]. It can, therefore, be concluded that highly exergonic reaction conditions and rapid quenching of the nanoclusters can access (meta-) stability windows, which favor new nanotubes that are not reachable by the conventional thermally-driven synthesis at <1000 °C.…”

Section: Introductionmentioning

confidence: 99%

Single- to Triple-Wall WS2 Nanotubes Obtained by High-Power Plasma Ablation of WS2 Multiwall Nanotubes

et al. 2014

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Abstract:The synthesis of inorganic nanotubes (INT) from layered compounds of a small size (<10 nm in diameter) and number of layers (<4) is not a trivial task. Calculations based on density functional tight-binding theory (DFTB) predict that under highly exergonic conditions, the reaction could be driven into a "window" of (meta-) stability, where 1-3-layer nanotubes will be formed. Indeed, in this study, single-to triple-wall WS 2 nanotubes with a diameter of 3-7 nm and a length of 20-100 nm were produced by high-power plasma irradiation of multiwall WS 2 nanotubes. As target materials, plane crystals (2H), quasi spherical nanoparticles (IF) and multiwall, 20-30 layers, WS 2 nanotubes were assessed. Surprisingly, only INT-WS 2 treated by plasma resulted in very small, and of a few layers, "daughter" nanotubules. The daughter nanotubes occur mostly attached to the outer surface of the predecessor, i.e., the multiwall "mother" nanotubes. OPEN ACCESSInorganics 2014, 2 178They appear having either a common growth axis with the multiwall nanotube or tilted by approximately 30° or 60° with respect to its axis. This suggests that the daughter nanotubes are generated by exfoliation along specific crystallographic directions. A growth mechanism for the daughter nanotubes is proposed. High resolution transmission and scanning electron microscopy (HRTEM/HRSEM) analyses revealed the distinctive nanoscale structures and helped elucidating their growth mechanism.

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Structure and Stability of Molybdenum Sulfide Fullerenes

Cited by 89 publications

References 21 publications

Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

Stability and electronic properties of rhenium sulfide nanotubes

Single- to Triple-Wall WS2 Nanotubes Obtained by High-Power Plasma Ablation of WS2 Multiwall Nanotubes

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