Structure and properties of diamond-like carbon nanotubes

V. A. Greshnyakov

Čelâbinskij fiziko-matematičeskij žurnal, Tome 8 (2023) no. 2, pp. 261-270.

Résumé

An ab initio study of the structure and properties of diamond-like carbon nanotubes formed during the rolling of the L${}_{4}$ diamond-like layer has been performed. As a result of calculations by the density functional theory method, it is established that only diamond-like nanotubes ($n$,0)${}_{{\rm L}_4}$ having a polyprismatic shape can stably exist. The point symmetry group of these nanotubes is $n/mmm$. The value of the translation parameter is in the range from 1.6224 to 1.6342 Å. Molecular dynamics calculations have shown that a nanotube (5,0)${}_{{\rm L}_4}$, which has a minimum total energy, should be stable up to 150 K. The isolated nanotube (5,0)${}_{{\rm L}_4}$ has a high Young's modulus (890 GPa) and a band gap of 0.6 eV, which is typical for a semiconductor. Materials based on the diamond-like carbon nanotube (5,0)${}_{{\rm L}_4}$ densely packed bundles can be experimentally identified using a calculated powder X-ray diffraction pattern.

Détail

Keywords: carbon nanostructures, diamond, polymorphism, atomic structure, electronic properties, X-ray powder diffraction, modeling.

Bibliographie

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

[2] Pierson H. O., Handbook of Carbon, Graphite, Diamond, and Fullerenes: Properties, Processing and Application, Noyes, Park Ridge, New Jersey, 1993

[3] Kroto H. W., Heath J. R., O’Brien S. C., Curl R. F., Smalley R. E., “C${}_{60}$: Buckmimsterfullerene”, Nature, 318:6042 (1985), 162–163 | DOI

[4] Iijima S., “Helical microtubules of graphitic carbon”, Nature, 354:6348 (1991), 56–58 | DOI

[5] Novoselov K. S., Geim A. K., Morozov S. V., et al., “Two-dimensional gas of massless Dirac fermions in graphene”, Nature, 438:7065 (2005), 197–200 | DOI

[6] Belenkov E.A., Ivanovskaya V.V., Ivanovskii A.L., Nanodiamonds and related carbon nanomaterials, Ural Branch of Russian Academy of Sciences, Yekaterinburg, 2008 (In Russ.)

[7] Gao X., Liu H., Wang D., Zhang J., “Graphdiyne: synthesis, properties, and applications”, Chemical Society Reviews, 48:3 (2019), 908–936 | DOI | MR

[8] Belenkov E. A., Greshnyakov V. A., Mavrinskii V. V., “Ab initio calculations of layered compounds consisting of sp${}^3$ or sp+sp${}^2$ hybridized carbon atoms”, Nanosystems: Physics, Chemistry, Mathematics, 12:6 (2021), 672–679 | DOI

[9] Ohno K., Satoh H., Iwamoto T., Tokoyama H., Yamakado H., “Exploration of carbon allotropes with four-membered ring structures on quantum chemical potential energy surfaces”, Journal of Computational Chemistry, 40:1 (2018), 14–28 | DOI | MR

[10] Greshnyakov V.A., Belenkov E.A., “Theoretical investigation of a three-dimensional phase consisting of binary diamond-like layers”, Chelyabinsk Physical and Mathematical Journal, 5:2 (2020), 150–160 (In Russ.)

[11] Maslov M. M., Grishakov K. S., Gimaldinova M. A., Katin K. P., “Carbon vs silicon polyprismanes: a comparative study of metallic sp${}^3$-hybridized allotropes”, Fullerenes, Nanotubes and Carbon Nanostructures, 28 (2020), 97–103 | DOI

[12] Greshnyakov V.A., Belenkov E.A., “Structure, electronic properties, and stability of carbon double layers composed of atoms in the sp${}^3$-hybridized state”, Journal of Experimental and Theoretical Physics, 133:6 (2021), 744–753 | DOI | DOI

[13] 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

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

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

[16] Umanskii Ya.S., Skakov Yu.A., Ivanov A.N., Rastorguev L.N., Crystallography, radiography and electron microscopy, Metallurgy, Moscow, 1982 (In Russ.)

[17] 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

[18] Greshnyakov V.A., Belenkov E.A., “Structure and properties of a chiral polymorph of diamond with a crystal lattice of the SA3 type”, Letters on Materials, 11:4 (2021), 479–484 (In Russ.)

[19] Maier G., Pfriem S., Schafer U., Matusch R., “Tetra-tert-butyltetrahedrane”, Angewandte Chemie International Edition, 17:7 (1978), 520—521 | DOI

[20] Maier G., Neudert J., Wolf O., Pappusch D., Sekiguchi A., Tanaka M., Matsuo T., “Tetrakis(trimethylsilyl)tetrahedrane”, Journal of the American Chemical Society, 124:46 (2002), 13819—13826 | DOI

[21] Sheng X.-L., Yan Q.-Bo, Ye F., Zheng Q.-R., Su G., “T-carbon: A novel carbon allotrope”, Physical Review Letters, 106 (2011), 155703 | DOI

[22] 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

[23] Babichev A.P., Babushkina N.A., Bratkovskiy A.M., Physical quantities. Guide, eds. I. S. Grigor'ev, E. Z. Meylikhova, Energoatomizdat, Moscow, 1991 (In Russ.)

[24] Mohr M., Caron A., Herbeck-Engel P., et al., “Young's modulus, fracture strength, and Poisson's ratio of nanocrystalline diamond films”, Journal of Applied Physics, 116 (2014), 124308 | DOI

[25] Swanson H. E., Fuyat R. K., “Standard X-ray diffraction powder patterns”, National Bureau of Standards. Circ. 539, v. II, Wiley, New York, 1955, 5 pp. | MR

[26] Belenkov E.A., Greshnyakov V.A., “Structural varieties of polytypes”, Physics of the Solid State, 59:10 (2017), 1926–1933 | DOI | DOI