Structure and Properties of ZnS Nanoclusters

Hamad, Said; Catlow, C. Richard A.; Spanó, Eleonora; Matxain, Jon M.; Ugalde, Jesus M.

doi:10.1021/jp0465940

Cited by 110 publications

(146 citation statements)

References 37 publications

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“…[37][38][39][40][41][42][43][44][45] However, studies of the properties of endohedral compounds made of these hollow nanoclusters are scarce. Of particular relevance to the present research are the recent studies on the Mn@Zn 12 O 12 endohedral compound, [46] and on the endohedral compounds of the type…”

Section: Introductionmentioning

confidence: 99%

“…The structures of these hollow Zn i S i nanoclusters have been characterized in previous works. [38,41] These two semiconducting nanoclusters have been chosen because of their high symmetry and highly spheroidal shape, which allow for favored endohedral structures as compared to other nanoclusters, [30] rather than for their experimentally proven enhanced stability.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Magnetic Endohedral Transition‐Metal‐Doped Semiconduncting‐Nanoclusters

Matxain

Formoso

Mercero

et al. 2008

Chemistry A European J

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Endohedral first-row transition-metal-doped TM@Zn(i)S(i) nanoclusters, in which TM stands for the first-row transition-metals from Sc to Zn, and i=12, 16, have been characterized. In these structures the dopant metals are trapped inside spheroidal hollow semiconducting nanoclusters. It is observed that some of the transition metals are trapped in the center of mass of the cluster, whereas others are found to be displaced from that center, leading to structures in which the transition metals display a complex dynamical behavior upon encapsulation. This fact was confirmed by quantum molecular dynamics calculations, which further confirmed the thermal stability of endohedral compounds. In the endohedrally-doped nanoclusters in which the transition-metal atom sits on the center of mass, the host hollow cluster structure remains undistorted after dopant encapsulation. Conversely, if the encapsulated transition-metal atom is displaced from the center of mass, the host hollow cluster structure suffers a very tiny distortion. Additionally, it is found that there is negligible charge transfer between the dopant transition-metal atom and its hollow cluster host and, after encapsulation, the spin densities remain localized on the transition-metal atom. This allows for the atomic-like behavior of the trapped transition-metal atom, which gives rise to their atomic-like magnetic properties. The encapsulation free energies are negative, suggesting that these compounds are thermodynamically stable.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Magnetic Endohedral Transition‐Metal‐Doped Semiconduncting‐Nanoclusters

Matxain

Formoso

Mercero

et al. 2008

Chemistry A European J

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“…Nanoparticles have been modeled with bidimensional slabs of increasing thickness d (from 0.5 to about 6 nm), characterized by two infinite dimensions (x, y) and a finite thickness, and cut from the bulk so as to expose the most stable ZnS surface, the (110) [29]. Stoichiometric ZnS slabs (Zn/S ratio equal to 1/1) have been considered, in agreement with the experimental and theoretical reports [28,[48][49][50][51]. Surface Energy (E s ) is calculated as:…”

Section: Dft Modelingmentioning

confidence: 82%

Effect of Post-Synthesis Treatments on the Properties of ZnS Nanoparticles: An Experimental and Computational Study

Balantseva

Camino

Ferrari

et al. 2015

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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-This work deals with the characterization of ZnS NanoParticles (NP), prepared by precipitation employing thioacetamide as sulfur source at different reaction time length. The attention is focused on the modification induced on structural, surface and electronic properties of ZnS NP by post-synthesis treatments. These were aimed at removing from the samples surface adsorbed reactants, by washing or thermal treatments, both in air or vacuum. The effect of these parameters is followed by X-Ray Diffraction (XRD), Transmission Electron Microscopy (TEM), Fourier Transform InfraRed (FTIR), gas-volumetric and ThermoGravimetric Analysis (TGA). Moreover, the effect of nanostructuration on the semiconducting material band gap is evaluated by Diffuse Reflectance UV-Vis (DR UV-Vis) spectroscopy. Density Functional Theory (DFT) calculations have been employed to clarify the role of the adsorbed reactants on the surface stability and to assess the relationship between particle size and band gap value.Résumé -Effet des traitements après-synthèse sur les propriétés de nanoparticules de ZnS : une étude expérimentale et computationnelle -Ce travail concerne la caractérisation de nanoparticules de ZnS préparées par précipitation en présence de ThioAcétAmide (TAA) comme source de soufre. On a étudié, en particulier, les modifications des propriétés structurelles, superficielles et électroniques en fonction des paramètres de synthèse (temps, solvant et source de soufre) et des traitements après-synthèse considérés. Ces derniers avaient pour but d'éliminer les réactifs adsorbés sur la surface par lavages ou traitements thermiques à l'air ou sous vide. L'effet des différents traitements a été suivi par diffraction des rayons X (XRD), microscopie de transmission électronique (TEM), spectroscopie infra rouge à transformée de Fourier (FTIR), analyse volumétrique des gaz et thermogravimétrie (TGA). En outre, l'effet de la nanostructure sur les propriétés de la largeur de bande du matériau semi-conducteur a été évalué par spectroscopie de reflectance UV-Vis (DR UV-Vis). Des théories de la fonctionnelle de la densité (DFT) ont été utilisées pour clarifier le rôle des réactifs adsorbés sur la stabilité de la surface et pour établir une relation entre la dimension des particules et la largeur de bande.

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“…In order to stick with the geometries considered for (MgO) 6 we only selected composites whose drumlike hexagonal cluster is the global minimum, in analogy to (MgO) 6 , or an isomer competitive in energy to the global minimum. These can be oxides (X = Mg, Ba, Be, Zn and Y = O), [42][43][44][45] selenides (X = Zn, Cd and Y = Se), 46 sulfides (X = Zn, Cd and Y = S), 46,47 halides (X = Na, Li and Y = F, I), 48,49 and the (BN) 6 nitride. 50 The geometry optimizations revealed that oxides are the most promising systems for hydrogen storage, with adsorption energies at the VWN level in the range of B0.3 to 0.4 eV, see adsorption energy values in Table S2 of the ESI.…”

Section: Computational Modelsmentioning

confidence: 99%

Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections

Gebhardt

Viñes

Bleiziffer

et al. 2014

Phys. Chem. Chem. Phys.

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We investigate the capability of low-coordinated sites on small model clusters to act as active centers for hydrogen storage. A set of small magic clusters with the formula (XY) 6 (X = Mg, Ba, Be, Zn, Cd, Na, Li, B and Y = O, Se, S, F, I, N) and a ''drumlike'' hexagonal shape showing a low coordination number of three was screened. Oxide clusters turned out to be the most promising candidates for hydrogen storage. For these ionic compounds we explored the suitability of different van der Waals (vdW) corrections to density-functional calculations by comparing the respective H 2 physisorption profile to highly accurate CCSD(T) (Coupled Cluster Singles Doubles with perturbative Triples) calculations. The Grimme D3 vdW correction in combination with the Perdew-Burke-Ernzerhof exchange-correlation functional was found to be the best approach compared to CCSD(T) hydrogen physisorption profiles and is, therefore, suited to study these and other light metal oxide systems. H 2 adsorption on sites of oxide model clusters is found to meet the adsorption energy criteria for H 2 storage, with bond strengths ranging from 0.15 to 0.21 eV. Energy profiles and estimates of kinetic constants for the H 2 splitting reaction reveal that H 2 is likely to be adsorbed molecularly on sites of (MgO) 6 , (BaO) 6 , and (BeO) 6 clusters, suggesting a rapid H 2 uptake/release at operating temperatures and moderate pressures.The small mass of beryllium and magnesium makes such systems appealing for meeting the gravimetric criterion for H 2 storage.

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Structure and Properties of ZnS Nanoclusters

Cited by 110 publications

References 37 publications

Magnetic Endohedral Transition‐Metal‐Doped Semiconduncting‐Nanoclusters

Magnetic Endohedral Transition‐Metal‐Doped Semiconduncting‐Nanoclusters

Effect of Post-Synthesis Treatments on the Properties of ZnS Nanoparticles: An Experimental and Computational Study

Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections

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