Theoretical investigation of a new

V. A. Greshnyakov ; E. A. Belenkov

Čelâbinskij fiziko-matematičeskij žurnal, Tome 6 (2021) no. 4, pp. 464-474.

Résumé

With using the density functional theory method, the structure of a new carbon cluster C${}_{48}$, consisting of sp${}^2$-hybridized atoms, is studied. It is found that this cluster should be stable at 300 K. As a result of bulk compression of a simple cubic condensate of C${}_{48}$ clusters or endohedral Li@C${}_{48}$ clusters in the pressure range from 28 to 32 GPa, a cubic diamond-like phase can be formed. The structure of this cubic phase contains pores with a maximum diameter of 5.67 Å. The diamond-like phase must be stable up to 400 K. The results of the calculations show that this phase can be a wide-gap semiconductor with a band gap of 3.35 eV, a bulk modulus of 269.7 GPa, and a hardness of 54.6 GPa. For the experimental identification of the C${}_{48}$ clusters and the cubic diamond-like phase, X-ray powder diffraction patterns are simulated.

Détail

Keywords: fullerene-like cluster, diamond-like phase, atomic structure, electronic properties, phase transition, modeling.

Bibliographie

[1] GraphITA: Selected papers from the workshop on synthesis, characterization and technological exploitation of graphene and 2D materials beyond graphene. Carbon nanostructures., eds. V. Morandi and L. Ottaviano, Springer International Publishing AG, Cham, 2017

[2] Belenkov E.A., Greshnyakov V.A., “Structure, properties, and possible mechanisms of formation of diamond-like phases.”, Physics of the Solid State, 58:10 (2016), 2145–2154 | DOI

[3] Hirai H., Kondo K., Yoshizawa N., Shiraishi M., “Amorphous diamond from C${}_{60}$ fullerene”, Applied Physics Letters, 64 (1994), 1797–1799 | DOI

[4] Belenkov E. A., Greshnyakov V. A., “Classification schemes of carbon phases and nanostructures”, New Carbon Materials, 28:4 (2013), 273–283 | DOI

[5] Krylova K.A., Baimova Y.A., Dmitriev S.V., Mulyukov R.R., “Calculation of the structure of carbon clusters based on fullerene-like C${}_{24}$ and C${}_{48}$ molecules”, Physics of the Solid State, 58:2 (2016), 394–401 | DOI

[6] Kang S., Xiang Z., Mu H., Cai Y., “Mechanical properties, lattice thermal conductivity, infrared and Raman spectrum of the fullerite C${}_{24}$”, Physics Letters A., 384:1 (2020), 126035 | DOI

[7] Greshnyakov V. A., Belenkov E. A., “Investigation of a new C${}_{24}$ cluster for obtaining diamond-like phases: first-principle calculations”, Journal of Physics: Conference Series, 1410 (2019), 012031 | DOI

[8] Belenkov E.A., Greshnyakov V.A., “Theoretical investigation of endohedral clusters Li@C${}_{24}$ and their polymerization at high pressures”, Chelyabinsk Physical and Mathematical Journal, 4:4 (2019), 472–480

[9] Pokropivny V.V., Smolyar A.S., Ovsiannikova L.I., Pokropivny A.V., Kuts V.A., Lyashenko V.I., Nesterenko Y.V., “Fluid synthesis and structure of a new polymorphic modification of boron nitride”, Physics of the Solid State, 55:4 (2013), 878–884 | DOI

[10] Belenkov E.A., Greshnyakov V.A., “Diamond-like phases formed from fullerene-like clusters”, Physics of the Solid State, 57:11 (2015), 2331–2341 | DOI

[11] Perdew J. P., Burke K., Ernzerhof M., “Generalized gradient approximation made simple”, Physical Review Letters, 77 (1996), 3865–3868 | DOI

[12] Giannozzi P., Baroni S., Bonini N., et al., “QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter, 21:39 (2009), 395502 | DOI

[13] Troullier N., Martins J. L., “Efficient pseudopotentials for plane-wave calculations”, Physical Review B., 43 (1991), 1993–2006 | DOI

[14] Greshnyakov V.A., Belenkov E.A., “Technique for calculating the bulk modulus”, Russian Physics Journal, 57:6 (2014), 731–737 | DOI

[15] Li K., Wang X., Zhang F., Xue D., “Electronegativity identification of novel superhard materials”, Physical Review Letters, 100 (2008), 235504 | DOI

[16] Baimova J.A., Rysaeva L.K., “Deformation behavior of threedimensional carbon structures under hydrostatic compression”, Journal of Structural Chemistry, 59:4 (2018), 884–890 | DOI

[17] Rysaeva L. K., Baimova J. A., Lisovenko D. S., Gorodtsov V. A., Dmitriev S. V., “Elastic properties of fullerites and diamond-like phases”, Physica Status Solidi B, 256:1 (2019), 1800049 | DOI

[18] Baimova J. A., Galiakhmetova L. K., Mulyukov R. R., “Diamond-like structures under hydrostatic loading: atomistic simulation”, Computational Materials Science, 192 (2021), 110301 | DOI

[19] Belenkov E.A., Greshnyakov V.A., “Modeling of phase transitions of graphites to diamond-like phases”, Physics of the Solid State, 60:7 (2018), 1294–1302 | DOI

[20] Greshnyakov V. A., BelenkovĖ. 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, 256:7 (2019), 1800575 | DOI

[21] Fan D., Lu S., Golov A. A., Kabanov A. A., Hu X., “D-carbon: Ab initio study of a novel carbon allotrope”, The Journal of Chemical Physics, 149 (2018), 114702 | DOI

[22] Zhou Y., Chen X., Liu S.-L., Gan L.-H., “Three new tetragonal superhard sp${}^3$ carbon allotropes”, Solid State Communications, 323 (2021), 114095 | DOI