First principles study of Ag absorption mechanism in amorphous large silica clusters

Mitra, Sanchali; Chattopadhyay, Rik; Pal, Mrinmay; Das, G. P.; Bhadra, Shyamal Kumar

doi:10.1016/j.physe.2019.03.013

Cited by 4 publications

(2 citation statements)

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“…Indeed, for small clusters, the encapsulation in SiO 2 leads to a modification of the Ag-Ag bond lengths within the cluster. 30 For larger nanoparticles, a high-resolution electron microscopy study 31 focused on the effect of a surrounding silicate glass matrix on the shape and internal structure of Ag NPs, concluded that the embedded forms are comparable to those supported on oxides. The relative stability of the latter was reported to be significantly different from those observed in a vacuum.…”

Section: Introductionmentioning

confidence: 99%

Silica-induced electron loss of silver nanoparticles

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Silica-induced electron loss of silver nanoparticles

et al. 2022

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“…USPEX has been used previously in the study of uranium oxides and silicates, as well as perovskites , and high-entropy alloys . Though these applications are for solids, USPEX has been used for analyzing atom clusters in various applications, including liquids. − …”

Section: Introductionmentioning

confidence: 99%

Modeling Metallic Halide Local Structures in Salt Melts Using a Genetic Algorithm

et al. 2022

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Knowing the local structure of metal ions in molten salt melts is essential for understanding the chemistry related to corrosion and solvation processes for various applications such as molten salt reactors, solar thermal power systems, and molten salt-enabled materials processing. However, modeling the dynamic local structure of metals in salt melts is difficult because classical mechanics does not reproduce the correct local atomic networking. The computational cost of carrying out multiple first-principles dynamics calculations to ensure that the compositional space is well sampled can be prohibitively large. In order to address this issue, the current study explores the use of the evolutionary algorithm Universal Structure Predictor: Evolutionary Xtallography (USPEX) to predict coordination numbers of strontium and zirconium in binary and ternary chloride and fluoride melts. Temperature-dependent coordination number distributions for the metal atoms were computed using a Boltzmann distribution. The calculated average coordination numbers were found to be consistent with observations from extended X-ray absorption fine structure (EXAFS) experiments and the expected temperature trends. Furthermore, the most stable predicted crystal structures compare well with EXAFS values, validating our approach for predicting local structures in salt melts.

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