A planar-sheet nongraphitic zero-bandgap sp 2 carbon phase made by the low-temperature reaction of γ-graphyne

Aliev, Ali E.; Guo, Yongzhe; Fonseca, Alexandre F.; Razal, Joselito M.; Wang, Zhong; Galvão, Douglas S.; Bolding, Claire M.; Chapman-Wilson, Nathaniel E.; Desyatkin, Victor G.; Leisen, Johannes E.; Ribeiro Junior, Luiz A.; Kanegae, Guilherme B.; Lynch, Peter; Zhang, Jizhen; Judicpa, Mia A.; Parra, Aaron M.; Zhang, Mengmeng; Gao, Enlai; Hu, Lifang; Rodionov, Valentin O.; Baughman, Ray H.

doi:10.1073/pnas.2413194122

Title: A planar-sheet nongraphitic zero-bandgap sp ² carbon phase made by the low-temperature reaction of γ-graphyne

Journal Article · 28 January 2025 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.2413194122 · OSTI ID:2507245

; Guo, Yongzhe;

; Razal, Joselito M.;

;

; Bolding, Claire M.; Chapman-Wilson, Nathaniel E.;

;

; Ribeiro Junior, Luiz A.;

; Lynch, Peter; Zhang, Jizhen; Judicpa, Mia A.;

; Zhang, Mengmeng; Gao, Enlai; Hu, Lifang; Rodionov, Valentin O. more »

The highest sheet symmetry form of graphyne, with one triple bond between each neighboring hexagon in graphene, irreversibly transforms exothermically at ambient pressure and low temperatures into a nongraphitic, planar-sheet, zero-bandgap phase consisting of intrasheet-bonded sp ² carbons. The synthesis of this sp ² carbon phase is demonstrated, and other carbon phases are described for possible future synthesis from graphyne without breaking graphyne bonds. While measurements and theory indicate that the reacting graphyne becomes nonplanar because of sheet wrinkling produced by dimensional mismatch between reacted and nonreacted sheet regions, sheet planarity is regained when the reaction is complete. Although the observed elimination of triple bonds to make parallel planar sp ² carbon sheets likely requires ordered transformation within each sheet, diffraction data for reacted multisheet stacks indicate that the relative lateral positions of neighboring sheets are disordered, as predicted, since no crystalline diffraction peak (other than for the intersheet spacing) is observed.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0022100

OSTI ID:: 2507245

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 5 Vol. 122; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

References (35)

All-Carbon Scaffolds by Rational Design Diederich, François; Kivala, Milan Advanced Materials, Vol. 22, Issue 7 https://doi.org/10.1002/adma.200902623	journal	February 2010
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Optical Properties and Electronic Structure of Amorphous Germanium Tauc, J.; Grigorovici, R.; Vancu, A. physica status solidi (b), Vol. 15, Issue 2 https://doi.org/10.1002/pssb.19660150224	journal	January 1966
Graphene allotropes: Graphene allotropes Enyashin, Andrey N.; Ivanovskii, Alexander L. physica status solidi (b), Vol. 248, Issue 8 https://doi.org/10.1002/pssb.201046583	journal	January 2011
Carbon materials with high pentagon density Diana, Nooramalina; Yamada, Yasuhiro; Gohda, Syun Journal of Materials Science, Vol. 56, Issue 4 https://doi.org/10.1007/s10853-020-05392-x	journal	October 2020
Carbon phases from sp 2 hybridized atoms with three-dimensional rigidly bound structure Belenkov, E. A.; Ali-Pasha, V. A. Russian Physics Journal, Vol. 53, Issue 12 https://doi.org/10.1007/s11182-011-9561-z	journal	May 2011
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons Bu, Hongxia; Zhao, Mingwen; Wang, Aizhu Carbon, Vol. 65 https://doi.org/10.1016/j.carbon.2013.08.035	journal	December 2013
Modeling for predicting strength of carbon nanostructures Sihn, Sangwook; Varshney, Vikas; Roy, Ajit K. Carbon, Vol. 95 https://doi.org/10.1016/j.carbon.2015.08.008	journal	December 2015
High-temperature behavior of monolayer graphyne and graphdiyne Ma, ShuangYing; Zhang, Meng; Sun, L. Z. Carbon, Vol. 99 https://doi.org/10.1016/j.carbon.2015.12.086	journal	April 2016
Effective acetylene length dependence of the elastic properties of different kinds of graphynes Kanegae, Guilherme B.; Fonseca, Alexandre F. Carbon Trends, Vol. 7 https://doi.org/10.1016/j.cartre.2022.100152	journal	April 2022
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Artificial carbon allotrope γ-graphyne: Synthesis, properties, and applications Li, Jiaqiang; Han, Yu Giant, Vol. 13 https://doi.org/10.1016/j.giant.2023.100140	journal	March 2023
Concerted Reactions That Produce Diradicals and Zwitterions: Electronic, Steric, Conformational, and Kinetic Control of Cycloaromatization Processes Mohamed, Rana K.; Peterson, Paul W.; Alabugin, Igor V. Chemical Reviews, Vol. 113, Issue 9 https://doi.org/10.1021/cr4000682	journal	April 2013
Hypothetical metallic allotrope of carbon Hoffmann, Roald; Hughbanks, Timothy; Kertesz, Miklos Journal of the American Chemical Society, Vol. 105, Issue 14 https://doi.org/10.1021/ja00352a049	journal	July 1983
Scalable Synthesis and Characterization of Multilayer γ-Graphyne, New Carbon Crystals with a Small Direct Band Gap Desyatkin, Victor G.; Martin, William B.; Aliev, Ali E. Journal of the American Chemical Society, Vol. 144, Issue 39 https://doi.org/10.1021/jacs.2c06583	journal	September 2022
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene Brunetto, G.; Autreto, P. A. S.; Machado, L. D. The Journal of Physical Chemistry C, Vol. 116, Issue 23 https://doi.org/10.1021/jp211300n	journal	June 2012
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene Srinivasan, Sriram Goverapet; van Duin, Adri C. T.; Ganesh, P. The Journal of Physical Chemistry A, Vol. 119, Issue 4 https://doi.org/10.1021/jp510274e	journal	January 2015
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	journal	February 2008
Carbon Networks Based on Benzocyclynes. 6. Synthesis of Graphyne Substructures via Directed Alkyne Metathesis Johnson, Charles A.; Lu, Yunyi; Haley, Michael M. Organic Letters, Vol. 9, Issue 19 https://doi.org/10.1021/ol7014253	journal	August 2007
Carbon scaffolding: building acetylenic all-carbon and carbon-rich compounds Diederich, François Nature, Vol. 369, Issue 6477 https://doi.org/10.1038/369199a0	journal	May 1994
Synthesis and properties of free-standing monolayer amorphous carbon Toh, Chee-Tat; Zhang, Hongji; Lin, Junhao Nature, Vol. 577, Issue 7789 https://doi.org/10.1038/s41586-019-1871-2	journal	January 2020
A metallic carbon allotrope with superhardness: a first-principles prediction Bu, Hongxia; Zhao, Mingwen; Dong, Wenzheng J. Mater. Chem. C, Vol. 2, Issue 15 https://doi.org/10.1039/C3TC32083A	journal	January 2014
Novel carbon allotropes in all-sp² bonding networks: self-assembling design and first-principles calculations Ma, Ying; Ying, Pan; Luo, Kun Physical Chemistry Chemical Physics, Vol. 25, Issue 32 https://doi.org/10.1039/D3CP00823A	journal	January 2023
Architecture of graphdiyne nanoscale films Li, Guoxing; Li, Yuliang; Liu, Huibiao Chemical Communications, Vol. 46, Issue 19 https://doi.org/10.1039/b922733d	journal	January 2010
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Structure‐property predictions for new planar forms of carbon: Layered phases containing s p ² and s p atoms Baughman, R. H.; Eckhardt, H.; Kertesz, M. The Journal of Chemical Physics, Vol. 87, Issue 11 https://doi.org/10.1063/1.453405	journal	December 1987
Graphdiyne under pressure: A Raman study Wang, Yan; Yao, Mingguang; Chen, Yanhuan Applied Physics Letters, Vol. 113, Issue 2 https://doi.org/10.1063/1.5023619	journal	July 2018
Prediction of a pure-carbon planar covalent metal Crespi, Vincent H.; Benedict, Lorin X.; Cohen, Marvin L. Physical Review B, Vol. 53, Issue 20 https://doi.org/10.1103/PhysRevB.53.R13303	journal	May 1996
Electronic structure of three-dimensional graphyne Narita, Nobuo; Nagai, Sumiaki; Suzuki, Shugo Physical Review B, Vol. 62, Issue 16 https://doi.org/10.1103/PhysRevB.62.11146	journal	October 2000
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
New Metallic Allotropes of Planar and Tubular Carbon Terrones, H.; Terrones, M.; Hernández, E. Physical Review Letters, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevLett.84.1716	journal	February 2000
A direct sample introduction device for mass spectrometry studies and gas chromatography mass spectrometry analyses Amirav, Aviv; Dagan, Shai European Journal of Mass Spectrometry, Vol. 3, Issue 1 https://doi.org/10.1255/ejms.27	journal	January 1997
Synthesis and properties of annulenic subunits of graphyne and graphdiyne nanoarchitectures Haley, Michael M. Pure and Applied Chemistry, Vol. 80, Issue 3 https://doi.org/10.1351/pac200880030519	journal	January 2008

Similar Records

Synthetic Pathways to gamma-Graphyne and Related Allotropes of Carbon

Technical Report · 2025 · OSTI ID:2540144

Rodionov, Valentin O.

Scalable Synthesis and Characterization of Multilayer γ-Graphyne, New Carbon Crystals with a Small Direct Band Gap

Journal Article · 2022 · Journal of the American Chemical Society · OSTI ID:1988766

Desyatkin, Victor G.; Martin, William B.; Aliev, Ali E.; +12 more

Order parameters in multisheet superconducting states

Journal Article · 1991 · Physical Review, B: Condensed Matter; (USA) · OSTI ID:5553371

Ye, Z; Umezawa, H; Teshima, R

Title: A planar-sheet nongraphitic zero-bandgap sp 2 carbon phase made by the low-temperature reaction of γ-graphyne

Citation Formats

References (35)

Similar Records

Related Subjects

Title: A planar-sheet nongraphitic zero-bandgap sp ² carbon phase made by the low-temperature reaction of γ-graphyne