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Nano Letters, volume 14, issue 12, pages 7126-7130

Spontaneous graphitization of ultrathin cubic structures: A computational study

Publication typeJournal Article
Publication date2014-11-14
Journal: Nano Letters
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor10.8
ISSN15306984, 15306992
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.

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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%2Fnl503673q
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 00:00:00
PB - American Chemical Society (ACS)
SP - 7126-7130
IS - 12
VL - 14
SN - 1530-6984
SN - 1530-6992
ER -
BibTex |
Cite this
BibTex 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%2Fnl503673q},
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%2Fnl503673q.
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