Journal of Physical Chemistry Letters

, volume 10 , issue 1 , pages 102-106

Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions.

Stepan Lepeshkin ^{1, 2}

V S Baturin ^{1, 2}

Yu.A. Uspenskii ²

A. R. Oganov ^{1, 3, 4}

Hide authors affiliations Show authors affiliations: 4 affiliations

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow 143026, Russia |

P.N. Lebedev Physical Institute of the Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow, Russia |

Moscow Institute of Physics and Technology, Dolgoprudny, Moscow region 141700, Russia |

⁴

Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China |

Publication type: Journal Article

Publication date: 2018-12-18

American Chemical Society (ACS)

Journal of Physical Chemistry Letters

scimago Q1

wos Q1

SJR: 1.394

CiteScore: 8.7

Impact factor: 4.6

ISSN: 19487185

DOI: 10.1021/acs.jpclett.8b03510

Copy DOI

PubMed ID: 30560675

Physical and Theoretical Chemistry

General Materials Science

Abstract

We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of structural similarities frequently observed in clusters of close compositions. The resulting speedup is up to 50 times compared to current methods. This enables first-principles studies of multicomponent clusters with full coverage of a wide range of compositions. As an example, we report an unprecedented first-principles global optimization of 315 Si nO m clusters with n ≤ 15 and m ≤ 20. The obtained map of Si-O cluster stability shows the existence of both expected (SiO2) n and unexpected (e.g., Si4O18) stable (magic) clusters, which can be important for a variety of applications.

Found

13 citations

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

408 publications, 32 233 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

4 citations

Rybkovskiy Dmitry

35 publications, 802 citations, 1 review

h-index: 14

Skolkovo Institute of Science and Technology

3 citations

Kruglov Ivan

PhD in Physics and Mathematics

57 publications, 2 461 citations, 9 reviews

h-index: 26

Dukhov Research Institute of Automatics

Moscow Institute of Physics and Technology

Research interests

Computer simulation

Condensed matter physics

Density functional theory (DFT)

Machine learning

1 citation

Kvashnin Dmitry

🥼

DSc in Physics and Mathematics, associate professor

110 publications, 4 636 citations, 5 reviews

h-index: 23

Moscow Institute of Physics and Technology

Emanuel Institute of Biochemical Physics of the Russian Academy of Sciences

Pirogov Russian National Research Medical University

Mechanics of materials

1 citation

Arsenin Aleksey

🥼 🤝

PhD in Physics and Mathematics

147 publications, 2 647 citations, 41 reviews

h-index: 27

Moscow Institute of Physics and Technology

Optical interconnects

Surface Enhanced Raman Spectroscopy

Thin films

Two-dimensional materials

Ultrathin films

Van der Waals materials

1 citation

Enyashin Andrey

🤝

PhD in Chemistry

234 publications, 5 937 citations, 69 reviews

h-index: 36

Institute of Solid State Chemistry of the Ural Branch of the Russian Academy of Sciences

Theoretical Chemistry

1 citation

Kravtsov Konstantin

8 publications, 35 citations

h-index: 3

Moscow Institute of Physics and Technology

Research interests

Materials Science

Raman spectroscopy

1 citation

Bychov George

1 publication

h-index: 0

Moscow Institute of Physics and Technology

1 citation

Maltsev Alexey

13 publications, 98 citations

h-index: 6

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GOST |

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Lepeshkin S. et al. Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions. // Journal of Physical Chemistry Letters. 2018. Vol. 10. No. 1. pp. 102-106.

GOST all authors (up to 50) Copy

Lepeshkin S., Baturin V. S., Uspenskii Y., Oganov A. R. Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions. // Journal of Physical Chemistry Letters. 2018. Vol. 10. No. 1. pp. 102-106.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.jpclett.8b03510

UR - https://doi.org/10.1021/acs.jpclett.8b03510

TI - Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions.

T2 - Journal of Physical Chemistry Letters

AU - Lepeshkin, Stepan

AU - Baturin, V S

AU - Uspenskii, Yu.A.

AU - Oganov, A. R.

PY - 2018

DA - 2018/12/18

PB - American Chemical Society (ACS)

SP - 102-106

IS - 1

VL - 10

PMID - 30560675

SN - 1948-7185

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2018_Lepeshkin,

author = {Stepan Lepeshkin and V S Baturin and Yu.A. Uspenskii and A. R. Oganov},

title = {Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions.},

journal = {Journal of Physical Chemistry Letters},

year = {2018},

volume = {10},

publisher = {American Chemical Society (ACS)},

month = {dec},

url = {https://doi.org/10.1021/acs.jpclett.8b03510},

number = {1},

pages = {102--106},

doi = {10.1021/acs.jpclett.8b03510}

}

MLA

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MLA Copy

Lepeshkin, Stepan, et al. “Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions..” Journal of Physical Chemistry Letters, vol. 10, no. 1, Dec. 2018, pp. 102-106. https://doi.org/10.1021/acs.jpclett.8b03510.

Publisher

American Chemical Society (ACS)

Journal

Journal of Physical Chemistry Letters

scimago Q1

wos Q1

SJR

1.394

CiteScore

8.7

Impact factor

4.6

ISSN

19487185 (Print, Electronic)

Labs

Materials Design Laboratory

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