# Size Dependence in the Stabilities and Electronic Properties of α-Graphyne and Its Boron Nitride Analogue

@article{Ozccelik2013SizeDI,
title={Size Dependence in the Stabilities and Electronic Properties of $\alpha$-Graphyne and Its Boron Nitride Analogue},
author={V. Ongun Ozccelik and Salim Ciraci},
journal={Journal of Physical Chemistry C},
year={2013},
volume={117},
pages={2175-2182}
}
• Published 2013
• Physics, Chemistry
• Journal of Physical Chemistry C
We predict the stabilities of α-graphynes and their boron nitride analogues (α-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. On the basis of the first-principles plane wave method, we investigated the stability and structural transformations of these materials at different sizes using phonon dispersion calculations and ab initio finite temperature, molecular dynamics simulations. Depending on the number of additional atoms in the edges between the… Expand
96 Citations

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#### References

SHOWING 1-10 OF 53 REFERENCES
Electronic structures and bonding of graphyne sheet and its BN analog.
• Materials Science, Medicine
• The Journal of chemical physics
• 2011
Using density functional theory and generalized gradient approximation for exchange and correlation, we present theoretical analysis of the electronic structure of recently synthesized graphyne andExpand
Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet
• Materials Science
• 2011
The elastic, electronic, and optical properties of the 2D graphyne sheet, which consists of hexagonal carbon rings and acetylenic linkages, are investigated from first-principles calculations.Expand
Optimized geometries and electronic structures of graphyne and its family
• Materials Science
• 1998
The optimized geometries of carbon allotropes related to graphite, called graphyne, graphdiyne, graphyne-3, and graphyne-4, as well as their electronic band structures were calculated using aExpand
Structural and electronic properties of bilayer and trilayer graphdiyne.
The results show that the most stable bilayer and trilayer graphdiyne both have their hexagonal carbon rings stacked in a Bernal way (AB and ABA style configuration, respectively), which opens the possibility of tuning the energy gap via a homogeneous perpendicular electric field. Expand
Mechanical properties of graphyne
• Materials Science
• 2011
Abstract Carbon nanotubes and graphene have paved the way for the next step in the evolution of carbon materials. Among the novel forms of carbon allotropes is graphyne – a two-dimensional lattice ofExpand
First-principles study of two- and one-dimensional honeycomb structures of boron nitride
• Materials Science
• 2009
This paper presents a systematic study of two- and one-dimensional honeycomb structures of boron nitride (BN) using first-principles plane-wave method. In order to reveal dimensionality effects, aExpand
Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures
• Materials Science, Physics
• 2011
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show thatExpand
Atomic and electronic structure of carbon strings.
• Chemistry, Medicine
• Journal of physics. Condensed matter : an Institute of Physics journal
• 2005
The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies the chemical, mechanical, and electronic properties of various string and tubular structures formed by carbon atomic chains. Expand
Calculated properties of fully hydrogenated single layers of BN, BC2N, and graphene: Graphane and its BN-containing analogues
• Materials Science
• 2009
Carbon is an attractive material for hydrogen adsorption, due to its light weight, variety of structures, and ability to both physisorb and chemisorb hydrogen. Recently, fully hydrogenated grapheneExpand
Structure‐property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms
• Chemistry
• 1987
Structure, thermodynamics, and electronic properties are predicted for a new low energy phase of carbon which contains planar sheets equally occupied by sp2 and sp carbon atoms. The isolated planarExpand