Thermodynamics of confined gallium clusters

Chandrachud, Prachi

doi:10.1088/0953-8984/27/44/445502

Cited by 5 publications

(2 citation statements)

References 51 publications

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“…This can be correlated to a pronounced confinement effect on the NP structure. Indeed, the morphologies of cluster/NP under confinement turn out to be very different as compared to the free or supported cluster/NP (see Figure for the case of Pt). , It has been clearly demonstrated that these structural changes of confined species have a direct impact on the properties of the NP.…”

Section: Why Anchoring Metal Nanoparticles Clusters or Metal Single A...mentioning

confidence: 98%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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Fermi level in vii) are shown in purple in ii)-vi) with an iso-value of ±0.003 a.u. Reprinted with permission from ref 57 . Copyright 2014 from the Royal Society of Chemistry; b) Molecular model of a corannulene-like element functionalized with three carboxylic groups from two different perspectives in the cpk representation (on the left). The final structure (190 elements in a cubic cell of 60 Å in size) obtained from random packing of the individual elements (on the right). Cyan: carbon, red: oxygen, white: hydrogen. Reprinted with permission from ref 59 Copyright 2017 from Elsevier; c) Side-views of Ru13 adsorbed on Gr-DV-2COOH site before (on left panel) and after a proton jump (right panel). C atoms are in black, O in red, H in with white and Ru in mocha. Reprinted with permission from ref 60 Copyright 2014 from Elsevier; and d) Spin-density projection in µB/a.u. 2 on the graphene plane around i) the hydrogen chemisorption defect (∆) and ii) the vacancy defect in the a sublattice. Carbon atoms corresponding to the a sublattice (o) and to the b sublattice (•) are distinguished. Simulated STM images of the defects are shown in iii) and iv), respectively. Reprinted with permission from ref 61 .

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Section: Why Anchoring Metal Nanoparticles Clusters or Metal Single A...mentioning

confidence: 98%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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“…Considering the fact that the adjacent layers in GaTe nanosheets, the indenter tip and the uppermost GaTe layer, the SiO 2 substrate and the lowermost GaTe layer were all interacted through the long-range vdW force, the Lennard-Jones (LJ) 12-6 potential was utilised to describe these vdW interactions. Here, the LJ parameters were taken from [55][56][57] for GaTe-GaTe, GaTe-C and GaTe-SiO 2 interactions, respectively. The values of these LJ parameters are listed in the supplementary materials (table S1).…”

Section: Simulations Of the Freestanding Indentation Of Gate Nanosheetsmentioning

confidence: 99%

Effects of interlayer interactions on the nanoindentation response of freely suspended multilayer gallium telluride

et al. 2020

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Freestanding indentation is a widely used method to characterise the elastic properties of two-dimensional (2D) materials. However, many controversies and confusion remain in this field due to the lack of appropriate theoretical models in describing the indentation responses of 2D materials. Taking the multilayer gallium telluride (GaTe) as an example, in this paper we conduct a series of experiments and simulations to achieve a comprehensive understanding of its freestanding indentation behaviours. Specifically, the freestanding indentation experiments show that the elastic properties of the present multilayer GaTe with a relatively large thickness can only be extracted from the bending stage in the indentation process rather than the stretching stage widely utilised in the previous studies on thin 2D materials, since the stretching stage of thick 2D materials is inevitably accompanied with severe plastic deformations. In combination with existing continuum mechanical models and finite element simulations, an extremely small Young’s modulus of multilayer GaTe is obtained from the nanoindentation experiments, which is two orders of magnitude smaller than the value obtained from first principles calculations. Our molecular dynamics (MD) simulations reveal that this small Young’s modulus can be attributed to the significant elastic softening in the multilayer GaTe with increasing thickness and decreasing length. It is further revealed in MD simulations that this size-induced elastic softening originates from the synergistic effects of interlayer compression and interlayer shearing in the multilayer GaTe, both of which, however, are ignored in the existing indentation models. To consider these effects of interlayer interactions in the theoretical modelling of the freestanding indentation of multilayer GaTe, we propose here novel multiple-beam and multiple-plate models, which are found to agree well with MD results without any additional parameters fitting and thus can be treated as more precise theoretical models in characterising the freestanding indentation behaviours of 2D materials.

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Effects of stripy surfaces with intervals on the coalescence dynamics of nano-droplets: Insights from molecular dynamics simulations

Xia

Zhang

et al. 2019

Applied Surface Science

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Thermodynamics of confined gallium clusters

Cited by 5 publications

References 51 publications

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

Effects of interlayer interactions on the nanoindentation response of freely suspended multilayer gallium telluride

Effects of stripy surfaces with intervals on the coalescence dynamics of nano-droplets: Insights from molecular dynamics simulations

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