najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2021-12-6-672-679najo-551Research ArticlePHYSICSФИЗИКАAb initio calculations of layered compounds consisting of sp3 or sp+sp2 hybridized carbon atomsAb initio calculations of layered compounds consisting of sp3 or sp+sp2 hybridized carbon atomsBelenkovE. A.BelenkovE. A.

129, Bratiev Kashirinykh,  Chelyabinsk, 454001.

GreshnyakovV. A.GreshnyakovV. A.

129, Bratiev Kashirinykh,  Chelyabinsk, 454001.

greshnyakov@csu.ruMavrinskiiV. V.MavrinskiiV. V.

38, Lenin Street, Magnitogorsk, 455000.

gefest80@gmail.comChelyabinsk State UniversityRussian FederationNosov Magnitogorsk State Technical UniversityRussian Federation202107082025126672679Copyright © Belenkov E.A., Greshnyakov V.A., Mavrinskii V.V., 20252025Belenkov E.A., Greshnyakov V.A., Mavrinskii V.V.Belenkov E.A., Greshnyakov V.A., Mavrinskii V.V.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/551

The density functional theory method was used to study new layered carbon nanostructures consisting of sp3- and sp+sp2-hybridized atoms. The nanostructures are theoretically built on the basis of graphene 5 – 7 layers. As a result of calculations, it is found that the structures of two diamondlike bilayers and twenty-one graphyne layers are stable. The diamond-like bilayers have a band gap of ∼ 1.8 eV, so their properties should be semiconducting. For fourteen graphyne layers, the band gap is zero and their properties are metallic. Seven graphyne layers have band gaps ranging from 0.05 to 0.2 eV.

Методом теории функционала плотности исследованы новые слоистые углеродные наноструктуры, состоящие из sp3- и sp+sp2-гибридизированных атомов. Наноструктуры теоретически строятся на основе 5-7 слоев графена. В результате расчетов установлено, что структуры из двух алмазоподобных бислоев и двадцати одного графинового слоя устойчивы. Алмазоподобные бислои имеют ширину запрещенной зоны ~ 1,8 эВ, поэтому их свойства должны быть полупроводниковыми. Для четырнадцати слоев графина ширина запрещенной зоны равна нулю, а их свойства являются металлическими. Семь графиновых слоев имеют ширину запрещенной зоны от 0,05 до 0,2 эВ.

графеналмазоподобные бислоислои графенакомпьютерное моделированиеgraphenediamond-like bilayersgraphyne layerscomputer simulationReferencesBelenkov E.A., Greshnyakov V.A. Classification schemes of carbon phases and nanostructures. New Carbon Materials, 2013, 28 (4), P. 273– 283.Belenkov E.A., Greshnyakov V.A. Classification schemes of carbon phases and nanostructures. New Carbon Materials, 2013, 28 (4), P. 273– 283.Pierson H.O. Handbook of carbon, graphite, diamond, and fullerenes: properties, processing, and application. Noyes, Park Ridge, New Jersey, 1993, 402 p.Pierson H.O. Handbook of carbon, graphite, diamond, and fullerenes: properties, processing, and application. Noyes, Park Ridge, New Jersey, 1993, 402 p.Kroto H.W., Heath J.R., et al. C60: Buckmimsterfullerene. Nature, 1985, 318 (6042), P. 162–163.Kroto H.W., Heath J.R., et al. C60: Buckmimsterfullerene. Nature, 1985, 318 (6042), P. 162–163.Iijima S. Helical microtubules of graphitic carbon. Nature, 1991, 354 (6348), P. 56–58.Iijima S. Helical microtubules of graphitic carbon. Nature, 1991, 354 (6348), P. 56–58.Novoselov K.S., Geim A.K., et al. Electric field effect in atomically thin carbon films. Science, 2004, 306 (5696), P. 666–669.Novoselov K.S., Geim A.K., et al. Electric field effect in atomically thin carbon films. Science, 2004, 306 (5696), P. 666–669.Greshnyakov V.A., Belenkov E.A. Ab initio calculations of carbon bilayers with diamond-like structures. J. of Structural Chemistry, 2020, 61 (6), P. 835–843.Greshnyakov V.A., Belenkov E.A. Ab initio calculations of carbon bilayers with diamond-like structures. J. of Structural Chemistry, 2020, 61 (6), P. 835–843.Ohno K., Satoh H., et al. Exploration of carbon allotropes with four-membered ring structures on quantum chemical potential energy surfaces. J. of Computational Chemistry, 2019, 40 (1), P. 14–28.Ohno K., Satoh H., et al. Exploration of carbon allotropes with four-membered ring structures on quantum chemical potential energy surfaces. J. of Computational Chemistry, 2019, 40 (1), P. 14–28.Greshnyakov V.A., Belenkov E.A. Theoretical study of the stability and formation methods of layer diamond-like nanostructures. Letters on Materials, 2020, 10 (4), P. 457–462.Greshnyakov V.A., Belenkov E.A. Theoretical study of the stability and formation methods of layer diamond-like nanostructures. Letters on Materials, 2020, 10 (4), P. 457–462.Baughman R.H., Eckhardt H., Kertesz M. Structure-property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms. The J. of Chemical Physics, 1987, 87 (11), P. 6687–6699.Baughman R.H., Eckhardt H., Kertesz M. Structure-property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms. The J. of Chemical Physics, 1987, 87 (11), P. 6687–6699.Belenkov E., Brzhezinskaya M., Mavrinskii V. Graphynes: Advanced carbon materials with layered structure. In book: Handbook of graphene. Volume 3: Graphene-like 2D materials, Chapter 4, ed. Mei Zhang. Wiley, Tallahassee, 2019, P. 113–150.Belenkov E., Brzhezinskaya M., Mavrinskii V. Graphynes: Advanced carbon materials with layered structure. In book: Handbook of graphene. Volume 3: Graphene-like 2D materials, Chapter 4, ed. Mei Zhang. Wiley, Tallahassee, 2019, P. 113–150.Li G., Li Y., et al. Architecture of graphdiyne nanoscale films. Chemical Communications, 2010, 46 (19), 3256.Li G., Li Y., et al. Architecture of graphdiyne nanoscale films. Chemical Communications, 2010, 46 (19), 3256.Gao X., Liu H., Wang D., Zhang J. Graphdiyne: synthesis, properties, and applications. Chemical Society Reviews, 2019, 48 (3), P. 908–936.Gao X., Liu H., Wang D., Zhang J. Graphdiyne: synthesis, properties, and applications. Chemical Society Reviews, 2019, 48 (3), P. 908–936.Belenkov E.A., Mavrinskii V.V., Belenkova T.E. Chernov V.M. Structural modifications of graphyne layers consisting of carbon atoms in the sp and sp2-hybridized states. J. of Experimental and Theoretical Physics, 2015, 120 (5), P. 820–830.Belenkov E.A., Mavrinskii V.V., Belenkova T.E. Chernov V.M. Structural modifications of graphyne layers consisting of carbon atoms in the sp and sp2-hybridized states. J. of Experimental and Theoretical Physics, 2015, 120 (5), P. 820–830.Deza M., Fowler P.W., Shtogrin M., Vietze K. Pentaheptite modifications of the graphite sheet. J. of Chemical Information and Computer Sciences, 2000, 40 (6), P. 1325–1332.Deza M., Fowler P.W., Shtogrin M., Vietze K. Pentaheptite modifications of the graphite sheet. J. of Chemical Information and Computer Sciences, 2000, 40 (6), P. 1325–1332.Belenkov M.E., Kochengin A.E., Chernov V.M., Belenkov E.A. Graphene polymorphs. J. of Physics: Conference Series, 2019, 1399, 022024.Belenkov M.E., Kochengin A.E., Chernov V.M., Belenkov E.A. Graphene polymorphs. J. of Physics: Conference Series, 2019, 1399, 022024.Giannozzi P., Andreussi O., et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. of Physics: Condensed Matter, 2017, 29 (46), 465901.Giannozzi P., Andreussi O., et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. of Physics: Condensed Matter, 2017, 29 (46), 465901.Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient approximation made simple. Physical Review Letters, 1996, 77 (18), P. 3865–3868.Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient approximation made simple. Physical Review Letters, 1996, 77 (18), P. 3865–3868.Belenkov E.A., Greshnyakov V.A. Structure, properties, and possible mechanisms of formation of diamond-like phases. Physics of the Solid State, 2016, 58 (10), P. 2145–2454.Belenkov E.A., Greshnyakov V.A. Structure, properties, and possible mechanisms of formation of diamond-like phases. Physics of the Solid State, 2016, 58 (10), P. 2145–2454.Sheng X.-L., Yan Q.-B., et al. T-carbon: A novel carbon allotrope. Physical Review Letters, 2011, 106 (15), 155703.Sheng X.-L., Yan Q.-B., et al. T-carbon: A novel carbon allotrope. Physical Review Letters, 2011, 106 (15), 155703.Bundy F.P. Direct conversion of graphite to diamond in static pressure apparatus. The J. of Chemical Physics, 1963, 38 (3), P. 631–643.Bundy F.P. Direct conversion of graphite to diamond in static pressure apparatus. The J. of Chemical Physics, 1963, 38 (3), P. 631–643.Wang Z.W., Zhao Y.S., et al. A quenchable superhard carbon phase synthesized by cold compression of carbon nanotubes. Proceedings of the National Academy of Sciences, 2004, 101 (38), P. 13699–13702.Wang Z.W., Zhao Y.S., et al. A quenchable superhard carbon phase synthesized by cold compression of carbon nanotubes. Proceedings of the National Academy of Sciences, 2004, 101 (38), P. 13699–13702.Greshnyakov V.A., Belenkov E.A., Brzhezinskaya M.M. Theoretical investigation of phase transitions of graphite and cubic 3C diamond into hexagonal 2H diamond under high pressures. Physica Status Solidi B, 2019, 256 (7), 1800575.Greshnyakov V.A., Belenkov E.A., Brzhezinskaya M.M. Theoretical investigation of phase transitions of graphite and cubic 3C diamond into hexagonal 2H diamond under high pressures. Physica Status Solidi B, 2019, 256 (7), 1800575.Diederich F. Carbon scaffolding: Building acetylenic all-carbon and carbon-rich compounds. Nature, 1994, 369 (6477), P. 199–207.Diederich F. Carbon scaffolding: Building acetylenic all-carbon and carbon-rich compounds. Nature, 1994, 369 (6477), P. 199–207.Zhang H., He X., et al. Tunable hydrogen separation in sp-sp2 hybridized carbon membranes: A first-principles prediction. The J. of Physical Chemistry C, 2012, 116 (31), P. 16634–16638.Zhang H., He X., et al. Tunable hydrogen separation in sp-sp2 hybridized carbon membranes: A first-principles prediction. The J. of Physical Chemistry C, 2012, 116 (31), P. 16634–16638.He X.J., Tan J., et al. The roles of π electrons in the electronic structures and optical properties of graphyne. Chinese Science Bulletin, 2012, 57 (23), P. 3080–3085.He X.J., Tan J., et al. The roles of π electrons in the electronic structures and optical properties of graphyne. Chinese Science Bulletin, 2012, 57 (23), P. 3080–3085.

The authors declare that there are no conflicts of interest present.