Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon
Тип публикации: Journal Article
Дата публикации: 2013-01-31
scimago Q1
wos Q1
БС1
SJR: 1.394
CiteScore: 8.7
Impact factor: 4.6
ISSN: 19487185
PubMed ID:
26281866
Physical and Theoretical Chemistry
General Materials Science
Краткое описание
The most stable structures of two-dimensional (2D) boron-silicon (B-Si) compounds containing planar sp(2)-bonding silicon (sp(2)-Si) are explored using the first-principles calculation-based particle-swarm optimization method. Among 10 B-Si compounds considered, we find that for BSi4, BSi3, BSi, B2Si, B3Si, B5Si, and B6Si, each Si atom is bonded with three B or Si atoms within the same plane, representing a preference of planar sp(2)-Si structure in B-Si compounds. For BSi2 and B4Si, the predicted lowest-energy structures entail a small out-of-plane buckling. Furthermore, a planar-tetracoordinated Si (ptSi) atom bonded with four B atoms within the same plane is observed in the lowest-energy structure of B7Si compound. Dynamical stabilities of the predicted 10 2D B-Si compounds are confirmed via phonon-spectrum calculation. The lowest-energy 2D B-Si compounds are all metals, regardless of the B-Si stoichiometry considered in this study.
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ГОСТ
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Dai J. et al. Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon // Journal of Physical Chemistry Letters. 2013. Vol. 4. No. 4. pp. 561-567.
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Dai J., Zhao Yu., Wu X., Yang J., Zeng X. Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon // Journal of Physical Chemistry Letters. 2013. Vol. 4. No. 4. pp. 561-567.
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TY - JOUR
DO - 10.1021/jz302000q
UR - https://doi.org/10.1021/jz302000q
TI - Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon
T2 - Journal of Physical Chemistry Letters
AU - Dai, Jun
AU - Zhao, Yu
AU - Wu, Xiaojun
AU - Yang, Jinlong
AU - Zeng, Xiao
PY - 2013
DA - 2013/01/31
PB - American Chemical Society (ACS)
SP - 561-567
IS - 4
VL - 4
PMID - 26281866
SN - 1948-7185
ER -
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@article{2013_Dai,
author = {Jun Dai and Yu Zhao and Xiaojun Wu and Jinlong Yang and Xiao Zeng},
title = {Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon},
journal = {Journal of Physical Chemistry Letters},
year = {2013},
volume = {4},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/jz302000q},
number = {4},
pages = {561--567},
doi = {10.1021/jz302000q}
}
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MLA
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Dai, Jun, et al. “Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon.” Journal of Physical Chemistry Letters, vol. 4, no. 4, Jan. 2013, pp. 561-567. https://doi.org/10.1021/jz302000q.