Open Access

Nano Letters

, volume 14 , issue 12 , pages 7126-7130

Spontaneous graphitization of ultrathin cubic structures: A computational study

Pavel B. Sorokin ^{1, 2, 3}

Alexander G. Kvashnin ^{2, 3}

Zhen Feng Zhu ¹

David Tománek ¹

Hide authors affiliations Show authors affiliations: 3 affiliations

Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824, United States |

FSBI Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow 142190, Russia |

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

Publication type: Journal Article

Publication date: 2014-11-14

American Chemical Society (ACS)

Nano Letters

scimago Q1

wos Q1

SJR: 2.967

CiteScore: 14.9

Impact factor: 9.1

ISSN: 15306984, 15306992

DOI: 10.1021/nl503673q

Copy DOI

PubMed ID: 25384500

General Chemistry

Condensed Matter Physics

General Materials Science

Mechanical Engineering

Bioengineering

Abstract

Results based on ab initio density functional calculations indicate that cubic diamond, boron nitride, and many other cubic structures including rocksalt share a general graphitization tendency in ultrathin films terminated by close-packed (111) surfaces. Whereas such compounds often show an energy preference for cubic rather than layered atomic arrangements in the bulk, the surface energy of layered systems is commonly lower than that of their cubic counterparts. We determine the critical slab thickness for a range of systems, below which a spontaneous conversion from a cubic to a layered graphitic structure occurs, driven by surface energy reduction in surface-dominated structures.

Found

8 citations

Sorokin Pavel

🥼 🤝

DSc in Physics and Mathematics, associate professor

200 publications, 8 152 citations, 21 reviews

h-index: 40

National University of Science & Technology (MISiS)

Institute of Microelectronics Technology and High Purity Materials of the Russian Academy of Sciences

Research interests

2D Materials

Ab initio

Computational chemistry

Condensed matter physics

Density functional theory (DFT)

Nanomaterials for biomedicine

Non-covalent Interactions

5 citations

Kvashnin Dmitry

🥼

DSc in Physics and Mathematics, associate professor

110 publications, 4 619 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

5 citations

Kvashnin Alexander

🥼 🤝

DSc in Physics and Mathematics

108 publications, 6 305 citations, 35 reviews

h-index: 32

Skolkovo Institute of Science and Technology

Functional composite materials

4 citations

Larionov Konstantin

🥼 🤝

PhD in Physics and Mathematics

33 publications, 314 citations

h-index: 9

National University of Science & Technology (MISiS)

2 citations

Oganov Artem

🥼 🤝

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

405 publications, 32 067 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

1 citation

Erohin Sergey

28 publications, 337 citations

h-index: 9

National University of Science & Technology (MISiS)

1 citation

Sukhanova Ekaterina

🤝

PhD in Physics and Mathematics

39 publications, 353 citations

h-index: 11

Emanuel Institute of Biochemical Physics of the Russian Academy of Sciences

Research interests

Nanomaterials

1 citation

Popov Zakhar

PhD in Physics and Mathematics

110 publications, 2 293 citations, 8 reviews

h-index: 25

Emanuel Institute of Biochemical Physics of the Russian Academy of Sciences

1 citation

Chepkasov Ilya

🥼 🤝

53 publications, 526 citations, 6 reviews

h-index: 13

Skolkovo Institute of Science and Technology

1 citation

Tarkhov Mikhail

🥼

PhD in Physics and Mathematics

65 publications, 776 citations

h-index: 15

Institute of Nanotechnology of Microelectronics of the Russian Academy of Sciences

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Cite this

GOST |

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GOST Copy

Sorokin P. B. et al. Spontaneous graphitization of ultrathin cubic structures: A computational study // Nano Letters. 2014. Vol. 14. No. 12. pp. 7126-7130.

GOST all authors (up to 50) Copy

Sorokin P. B., Kvashnin A. G., Zhu Z. F., Tománek D. Spontaneous graphitization of ultrathin cubic structures: A computational study // Nano Letters. 2014. Vol. 14. No. 12. pp. 7126-7130.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1021/nl503673q

UR - https://doi.org/10.1021/nl503673q

TI - Spontaneous graphitization of ultrathin cubic structures: A computational study

T2 - Nano Letters

AU - Sorokin, Pavel B.

AU - Kvashnin, Alexander G.

AU - Zhu, Zhen Feng

AU - Tománek, David

PY - 2014

DA - 2014/11/14

PB - American Chemical Society (ACS)

SP - 7126-7130

IS - 12

VL - 14

PMID - 25384500

SN - 1530-6984

SN - 1530-6992

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2014_Sorokin,

author = {Pavel B. Sorokin and Alexander G. Kvashnin and Zhen Feng Zhu and David Tománek},

title = {Spontaneous graphitization of ultrathin cubic structures: A computational study},

journal = {Nano Letters},

year = {2014},

volume = {14},

publisher = {American Chemical Society (ACS)},

month = {nov},

url = {https://doi.org/10.1021/nl503673q},

number = {12},

pages = {7126--7130},

doi = {10.1021/nl503673q}

}

MLA

Cite this

MLA Copy

Sorokin, Pavel B., et al. “Spontaneous graphitization of ultrathin cubic structures: A computational study.” Nano Letters, vol. 14, no. 12, Nov. 2014, pp. 7126-7130. https://doi.org/10.1021/nl503673q.

Publisher

American Chemical Society (ACS)

Journal

Nano Letters

scimago Q1

wos Q1

SJR

2.967

CiteScore

14.9

Impact factor

9.1

ISSN

15306984 (Print)

15306992 (Electronic)

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