The amorphous-crystalline transition in SinH2m nanoclusters

Bushlanova, Natalia; Baturin, Vladimir S.; Lepeshkin, Sergey; Uspenskii, Yu. A.

doi:10.1039/d1nr05653k

Cited by 7 publications

(9 citation statements)

References 36 publications

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“…The ground-state structures of C n H m molecules were found in a vast compositional area of 1 ≤ n ≤ 20, 0 ≤ m ≤ 2 n + 2 using our recently developed evolutionary variable-composition global optimization technique for nanoclusters, implemented in the USPEX code. , The algorithm performs a joint evolutionary search for all molecules in a given range of compositions and takes advantage of exchange of structural information between different compositions. This method has been applied to various systems ,, and showed speedup of up to 50 times compared to traditional global optimization done separately for each composition.…”

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confidence: 99%

“…12,13 The algorithm performs a joint evolutionary search for all molecules in a given range of compositions and takes advantage of exchange of structural information between different compositions. This method has been applied to various systems 11,14,15 and showed speedup of up to 50 times compared to traditional global optimization done separately for each composition.…”

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confidence: 99%

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“Magic” Molecules and a New Look at Chemical Diversity of Hydrocarbons

Lepeshkin

Baturin

Naumova

et al. 2022

J. Phys. Chem. Lett.

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We address the question why among the multitude of imaginable C n H m compositions some are easily synthesizable and abundant in nature, while others are not. To shed light on this problem we borrow approaches from nanocluster study, where stability with respect to neighboring compositions is used as a criterion of “magic” (particularly stable) clusters. By merging this criterion with predictions of lowest-energy structures of all C n H m molecules in a wide range of compositions (n ≤ 20, m ≤ 42) we provide guidelines for predicting the presence or absence of certain hydrocarbon molecules in various environments, their relative abundance and reactivity/inertness. The resulting maps of stability show the increased stability of C2n H2 compounds, polyaromatic hydrocarbons, and diamondoids, which is supported by experimental studies of the interstellar medium, flames, and petroleum fractions. This approach can be applied to any other molecular system, rationalizing the diversity of known compounds and predicting new potentially synthesizable molecules.

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confidence: 99%

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confidence: 99%

“Magic” Molecules and a New Look at Chemical Diversity of Hydrocarbons

Lepeshkin

Baturin

Naumova

et al. 2022

J. Phys. Chem. Lett.

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“…The method was successfully used for the global optimization of various systems. [42][43][44][45] Next, after the inspection of the evolutionary global optimization results, we performed an additional structure search. It consisted in identifying structural fragments, frequently appearing in the USPEX search, and connecting them in all possible ways, as described in Section 3.…”

Section: Methodsmentioning

confidence: 99%

Phosphorus nanoclusters and insight into the formation of phosphorus allotropes

et al. 2023

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“…40,41 This method demonstrated 5-50 times higher speed than the traditional USPEX code for each composition. 39,42,43 Global optimization was carried out in two steps. First, we predicted the structures using the Gupta potential 44 using the evolutionary algorithm USPEX coupled with a large-scale atomic/molecular massively parallel simulator (LAMMPS).…”

Section: Methodsmentioning

confidence: 99%

“…40,41 This method demonstrated 5–50 times higher speed than the traditional USPEX code for each composition. 39,42,43…”

Section: Methodsmentioning

confidence: 99%