Abstract
Thermally activated hydrogen desorption from pentagraphane is studied by atomistic computer simulation. Pentagraphane is a recently predicted quasi-two-dimensional hydrocarbon compound that represents a pentagraphene single layer, in which both sides are covered with hydrogen and the C–C bonds form a network of adjacent pentagons, whereas the hexagons characteristic of carbon nanostructures are lacking. The effect of hydrogen desorption on the electronic structure, phonon density of states, and Young’s modulus are studied. The temperature dependence of the characteristic desorption time is determined by the molecular-dynamics method.
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REFERENCES
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, and R. E. Smalley, Nature (London, U.K.) 318, 162 (1985).
S. Iijima, Nature (London, U.K.) 354, 56 (1991).
K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Science (Washington, DC, U. S.) 306, 666 (2004).
A. J. Stone and D. J. Wales, Chem. Phys. Lett. 128, 501 (1986).
V. Georgakilas, J. A. Perman, J. Tucek, and R. Zbori, Chem. Rev. 115, 4744 (2015).
S. Zhang, J. Zhou, Q. Wang, X. Chen, Y. Kawazoe, and P. Jena, Proc. Nat. Acad. Sci. U.S.A. 112, 2372 (2015).
C. P. Ewels, X. Rocquefelte, H. W. Kroto, M. J. Rayson, P. R. Briddon, and M. I. Heggie, Proc. Nat. Acad. Sci. U.S.A. 112, 15609 (2015).
S. Winczewski, M. Y. Shaheen, and J. Rybicki, Carbon 126, 165 (2018).
H. Prinzbach, A. Weller, P. Landenberger, F. Wahl, J. Worth, L. T. Scott, M. Gelmont, D. Olevano, and B. von Issendorff, Nature (London, U.K.) 407, 60 (2000).
I. V. Davydov, A. I. Podlivaev, and L. A. Openov, Phys. Solid State 47, 778 (2005).
L. A. Openov and A. I. Podlivaev, JETP Lett. 107, 713 (2018).
P. Avramov, V. Demin, M. Luo, C. H. Choi, P. B. Sorokin, B. Yakobson, and L. Chernozatonskii, J. Phys. Chem. Lett. 6, 4525 (2015).
H. Einollahzadeh, S. M. Fazeli, and R. S. Dariani, Sci. Technol. Adv. Mater. 17, 610 (2016).
J. O. Sofo, A. S. Chaudhari, and G. D. Barber, Phys. Rev. B 75, 153401 (2007).
M. M. Maslov, A. I. Podlivaev, and K. P. Katin, Mol. Simul. 42, 305 (2016).
K. P. Katin, V. S. Prudkovskiy, and M. M. Maslov, Phys. E (Amsterdam, Neth.) 81, 1 (2016).
A. I. Podlivaev and L. A. Openov, Semiconductors 51, 213 (2017).
A. I. Podlivaev and L. A. Openov, Semiconductors 51, 636 (2017).
M. M. Maslov and K. P. Katin, Chem. Phys. Lett. 644, 280 (2016).
L. A. Openov and A. I. Podlivaev, Semiconductors 52, 760 (2018).
R. C. Andrew, R. E. Mapasha, A. M. Ukpong, and N. Chetty, Phys. Rev. B 85, 125428 (2012).
FUNDING
The study was supported by the Russian Foundation for Basic Research, project no. 18-02-00278-a and the Ministry of Education of Science of the Russian Federation, Program of improvement of the competitive ability of the National Nuclear Research University MEPhI.
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Translated by E. Smorgonskaya
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Openov, L.A., Podlivaev, A.I. Hydrogen Desorption from Pentagraphane. Semiconductors 53, 717–721 (2019). https://doi.org/10.1134/S106378261905021X
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DOI: https://doi.org/10.1134/S106378261905021X