Surface of glassy<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">GeS</mml:mi><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>: A model based on a first-principles approach

Ori, Guido; Massobrio, Carlo; Bouzid, Assil; Boero, Mauro; Coasne, Benoît

doi:10.1103/physrevb.90.045423

Cited by 17 publications

(19 citation statements)

References 71 publications

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“…Figure 13.9 (right) shows the comparison between the structure factor S T (k) for g-GeS 2 (b) and g-GeS 2 (s). As a consequence of the close patterns for the Faber-Ziman partial structure factors (see [82] for details) the total structure factor S T (k) for g-GeS 2 (b) and g-GeS 2 (s) are very similar. The peak at k ∼1 Å −1 (known as first sharp diffraction peak, FSDP) arises predominantly from the Ge-Ge correlations.…”

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 72%

“…More detail about the contributions of corner-sharing and edge-sharing tetrahedra to the S-Ge-S and Ge-S-Ge BAD can be found in [82]. Figure 13.9 (right) shows the comparison between the structure factor S T (k) for g-GeS 2 (b) and g-GeS 2 (s).…”

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 96%

“…g-GeS 2 (b) and g-GeS 2 (s) are mainly made of tetrahedrally coordinated Ge and twofold coordinated S. The average CN of Ge and S are close to those of bulk (Ge: 3.79 and S: 2.05). However, differences can be noted in the distribution of the individual coordinating units (see [82] for details). When compared to the bulk counterpart, g-GeS 2 (s) shows a decrease in the numbers of fourfold (−3.6 %) and twofold (−2.5 %) coordinated Ge, while there is an increase in the threefold coordination (+6.6 %).…”

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 98%

“…However, this further local stabilization does not alter the S:Ge ratio as a function of the slab height, which remains close to stoichiometry (∼2). More details about the surface model preparation can be found in [82].…”

Section: Model Buildingmentioning

confidence: 99%

“…For both the bulk and surface models, CN is determined by computing the average number of atoms (Ge or S) within a cutoff distance from the S or Ge atoms. [82] The cutoff distance was extracted from the pair distribution functions in Fig. 13.7 as the position of the minimum between the first and the second peaks.…”

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 99%

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Molecular Modeling of Glassy Surfaces

Ori

Massobrio

Bouzid

et al. 2015

Springer Series in Materials Science

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Progress in computational materials science has allowed the development of realistic models for a wide range of materials including both crystalline and glassy solids. In recent years, with the growing interest in nanoparticles and porous materials, more attention has been devoted to the design of realistic models of glassy surfaces and finely divided materials. The structural disorder in glassy surfaces, however, poses a major challenge which consists of describing such surfaces using computer simulations. In this paper, we show how atomic-scale simulations can be used to develop and investigate the properties of glassy surfaces. We illustrate how both first principles calculations and classical molecular mechanics can be used to follow the trajectory at finite temperature of these systems, and obtain statistical thermodynamic averages to compare against available experiments. Both glassy oxide (silica) and non-oxide (chalcogenide) surfaces are considered.

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Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 72%

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 96%

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 98%

Section: Model Buildingmentioning

confidence: 99%

Section: Structural Characterization Of G-ges 2 Glassy Surfacementioning

confidence: 99%

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Molecular Modeling of Glassy Surfaces

Ori

Massobrio

Bouzid

et al. 2015

Springer Series in Materials Science

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Layered Simple Hydroxides Functionalized by Fluorene‐Phosphonic Acids: Synthesis, Interface Theoretical Insights, and Magnetoelectric Effect

Evrard

Chaker

Roger

et al. 2017

Adv Funct Materials

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International audienceCopper- and cobalt-based layered simple hydroxides (LSH) are successfully functionalized by a series of fluorene mono- and diphosphonic acids, using anionic exchange reactions and a preintercalation strategy. The lateral functionalization of the fluorene moieties has only little impact on the overall structure of the obtained layered hybrid materials but it influences the organization of the molecules within the interlamellar spacing. For bulky fluorene (9,9-dioctyl derivative), luminescence is preserved when inserted into copper and cobalt hydroxydes, whereas it is completely quenched for the other fluorenes. Detailed characterization of the internal structure and chemical bonding properties for copper- and cobalt-based hybrids is performed via ancillary experimental techniques. For the copper-based LSH class, for which more elusive findings are found, first-principles molecular dynamics simulations unravel the fundamental stabilizing role of the H-bonding network promoted within the local environments of the fluorene mono- and diphosphonic acids. The cobalt series of compounds constitute a new class of hybrid magnets, with ordering temperatures ranging from 11.8 to 17.8 K and show a clear magnetoelectric effect. This effect appears above a threshold magnetic field, which is null below the magnetic ordering temperature, and it persists in the paramagnetic regime till about 110 K

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Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

Essomba

Massobrio

Boero

et al. 2020

Theory and Simulation in Physics for Materials Applications

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Modelling gas adsorption of porous materials is nowadays an undeniable necessary in order to complement experiment findings with the purpose to enrich our fundamental understanding of adsorption mechanisms as well as develop better performing materials for gas mixture separation. In this contribution, we explore the possibility to use first-principles molecular dynamics (FPMD) and grand canonical Monte Carlo (GCMC) simulations to target the gas adsorption of disordered nanoporous chalcogenides (i.e. chalcogels). This computational scheme allows us to take advantage of the ability of FPMD to accurately describe the structure and bonding of the disordered nature of chalcogels as well as the potential of GCMC to model the adsorption mechanisms of porous networks. We assess the versatility of such scheme by evaluating the role of pore size, chemical stoichiometry and composition for multiple chalcogenide-based systems on nitrogen adsorption isotherms.

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Surface of glassyGeS2: A model based on a first-principles approach

Cited by 17 publications

References 71 publications

Molecular Modeling of Glassy Surfaces

Molecular Modeling of Glassy Surfaces

Layered Simple Hydroxides Functionalized by Fluorene‐Phosphonic Acids: Synthesis, Interface Theoretical Insights, and Magnetoelectric Effect

Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

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