The existence of a system of short-lived, discrete, volume-localized, electronic, quantum levels in positively charged fullerenes is shown theoretically and numerically for the example of the fullerenes C60. The results of three-dimensional calculations performed using the QuantumEspresso package are presented. The structures of the quantum levels in charged fullerenes were calculated numerically in a wide range of transitions from 4 eV for the fullerene \( {C}_{60}^{+ 1} \) to 40 eV for the fullerene \( {C}_{60}^{+ 1} \). The results confirm previous theoretical work on the possible existence of single-particle excited electronic states localized in the volume of positively charged fullerene C60. Thus, the electrons captured in these discrete levels of fullerene form a kind of short-lived superheavy pseudoatom in which the electrons are localized inside a positively charged spherical nucleus with atomic mass 240 a.u. for C20 and 720 a.u. for C60. In conclusion, the possibility of generating coherent radiation on these transitions is discussed.
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References
D. A. Bochvar and E. G. Gal’pern, “On hypothetical systems: carbododecahedron, s-icosahedron, and carbo-s-icosahedron,” Dokl. Akad. Nauk SSSR, 209, No. 3, 610–612 (1973).
M. Dresselhaus, G. Dresselhaus, and P. Eklund, “Fullerenes,” J. Mat. Res., 8, No. 8, 2054–2097 (1993).
K. Sattler, Handbook of Nanophysics: Clusters and Fullerenes, CRC Press, Boca Raton (2017).
H. Cederquist, J. Jensen, H. Schmidt, et al., “Barriers for asymmetric fi ssion of multiply charged C60 fullerenes,” Phys. Rev. A, 67, 062719-1–062719-7 (2003).
M. Feng, J. Zhao, and H. Petek, “Atomlike, hollow-core–bound molecular orbitals of C60,” Science, 320, No. 5874, 359–362 (2008).
R. V. Arutyunyan, Theoretical Investigation of Electronic Properties of Highly Charged Fullerenes. Systems of Discrete Short-Lived Volume-Localized Levels, Preprint Nuclear Safety Institute IBRAE, Moscow (2018).
R. V. Arutyunyan, P. N. Vabishchevich, and Y. N. Obukhov, “Existence of a system of discrete volume-localized quantum levels for charged fullerenes,” Phys. Rev. B, 98, 155427-1–155427-10 (2018).
R. V. Arutyunyan and A. V. Osadchy, “The systems of volume-localized electron quantum levels of charged fullerenes,” J. Nanomat., 2018, 7526869-1–7526869-10 (2018).
A. Baltenkov, S. Manson, and A. Msezane, “Jellium model potentials for the C60 molecule and photoionization of endohedral atoms, A@C60,” J. Phys. B: Atom. Mol. Opt. Phys., 48, 185133-1–185133-8 (2015).
M. Payne, M. Teter, D. Allan, et al., “Iterative minimization techniques for ab-initio total-energy calculations: molecular dynamics and conjugate gradients,” Rev. Mod. Phys., 64, 1045–1097 (1992).
P. Giannozzi, S. Baroni, N. Bonini, et al., “Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys. Condens. Mat., 21, 395502-1–395502-36 (2009).
R. Sure, A. Hansen, P. Schwerdtfeger, et al., “Сomprehensive theoretical study of all 1812 C60 isomers,” Phys. Chem. Chem. Phys., 19, 14296–14305 (2017).
J. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy,” Phys. Rev. B, 45, 13244–13249 (1992).
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Translated from Atomnaya Énergiya, Vol. 126, No. 4, pp. 225–228, April, 2019.
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Arutyunyan, R.V., Osadchii, A.V. Volume-Localized Quantum Levels in Charged Fullerenes. At Energy 126, 259–263 (2019). https://doi.org/10.1007/s10512-019-00547-9
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DOI: https://doi.org/10.1007/s10512-019-00547-9