Optical Vibrations Spectra of C24 and C48 Cage Clusters and Simple Cubic Fullerite
DOI:
https://doi.org/10.15407/ujpe57.2.214Keywords:
-Abstract
An analysis of the structure of a new carbon phase, namely, "cubic graphite", has been carried out by optical spectroscopy and computer simulation. Computer simulation results of IR and Raman spectra of carbon cage clusters C24 and C48 are presented. Calculations have been performed by the spin-restricted Hartree–Fock (RHF) method with the 6-31G(d) basis set. We present the experimental Raman spectra of samples of carbon crystals of the cubic system referred to as cubic graphite in the frequency range 50–3500 cm–1, where the new bands of carbon materials were observed in the frequency range 600–800 cm–1. The analysis of the most intense calculated normal vibrations and the new experimentally detected bands has shown that the location of
experimental bands correlates well with that for the theoretically calculated spectrum of cluster C24.
References
V.V. Pokropivny, A.V. Pokropivny, and V.V. Skorokhod, Dopov. NAN Ukr. 4, 112 (1999).
A.L. Chistyakov, I.V. Stankevich, and A.A. Korliukov, Fiz. Tverd. Tela 47, 184 (2005).
V.V. Pokropivny, L.I. Ovsyannikova, and S.V. Kovrigin, Fiz. Tverd. Tela 49, 2224 (2007).
https://doi.org/10.1134/S1063783407120207
A.N. Enyashin, V.L. Bekenev, L.I. Ovsyannikova et al., Nanotechn. in Russia 3, 79 (2008).
V.V. Pokropivny and L.I. Ovsyannikova, Fiz. Tverd. Tela 49, 535 (2007).
https://doi.org/10.1134/S1063783407120207
V.V. Pokropivny, V.V. Skorokhod, and G.S. Oleinik, J. of Solid State Chem. 154, 214 (2000).
https://doi.org/10.1006/jssc.2000.8838
V.V. Pokropivny and A.V. Pokropivny, Fiz. Tverd. Tela 46, 380 (2004).
https://doi.org/10.1134/1.1649442
D.V. Fedoseev and N.V. Novikov, Diamond. Handbook (Naukova Dumka, Kyiv, 1981) (in Russian).
R.B. Aust and H.C. Drickamer, Science 140, 817 (1963).
https://doi.org/10.1126/science.140.3568.817
D.V. Fedoseev, B.V. Deryagin, and V.P. Varnin, DAN SSSR 228, 371 (1976).
A.S. Smolyar, U.I. Sozin, and V.A. Barholenko, Sverkhtv. Mater. 2, 79 (2002).
V.L. Bekenev and V.V. Pokropivny, Fiz. Tverd. Tela 48, 1324 (2006).
https://doi.org/10.1134/S1063783406070298
P. Blaha, K. Schwarz, and J. Luitz, WIEN97. A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties (Technical University, Vienna, 1999).
L.I. Ovsyannikova, V.V. Pokropivny, and V.L. Bekenev, Fiz. Tverd. Tela 51, 2070 (2009).
https://doi.org/10.1134/S1063783409100357
L.I. Ovsyannikova and V.V. Pokropivny, in Electron Microscopy and Materials Strength (Institute for Problems of Materials Science, Kyiv, 2008) (in Russian), p. 28.
A. Komornicki and J.W. McIver, J. of Chem. Phys. 70, 2014 (1979).
https://doi.org/10.1063/1.437627
J.A. Pople, A.P. Scott, and M.W. Wong, Isr. J. of Chem. 33, 345 (1993).
https://doi.org/10.1002/ijch.199300041
M.M. Sushchinskii, Raman Spectra of Molecules and Crystals (Nauka, Moscow, 1969) (in Russian).
D.M. Hoffman, G.L. Doll, and P.C. Eklund, Phys. Rev. B 30, 6051 (1984).
https://doi.org/10.1103/PhysRevB.30.6051
A.A. Maradudin, E.W. Montroll, and G. Weiss, Theory of Lattice Dynamics in the Harmonic Approximation (Academic Press, New York, 1963).
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