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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2007, Volume 86, Issue 8, Pages 609–615
(Mi jetpl894)
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This article is cited in 11 scientific papers (total in 11 papers)
CONDENSED MATTER
New self-intercalated С$_{28}$,Ti@C$_{28}$, and Zn@C$_{28}$ hyperdiamonds: Crystal structure and elastic and electronic properties
A. N. Enyashin, A. L. Ivanovskii Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences
Abstract:
New dense crystal forms of small fullerenes with unusual (combined covalent-van der Waals) atomic bonding, namely, the so-called self-intercalated hyperdiamonds (SIHDs) are suggested. The SIHD systems consist of C28 fullerenes and Ti@C28 and Zn@C28 endofullerenes compacted into diamond lattices, in which the voids are filled with the same fullerenes. The electron density functional method in the tight binding approximation is applied to simulate the structure and to calculate the elasticity parameters, electronic characteristics, and formation energy of C28, Ti@C28, and Zn@C28 SIHDs. It is found that the values of the bulk modulus of the SIHDs are much (2.3–2.7 times) greater than those of the initial hyperdiamonds. It is found that the C28 SIHD is a semiconductor with a band gap of about 1.3 eV, whereas the Ti@C28 and Zn@C28 SIHDs exhibit metal-like electronic spectra. For the alternative diamond-like C28 phases (hyperdiamond, hyperlonsdaleite, and SIHD), the theoretical shape of the x-ray diffraction spectra is calculated.
Received: 17.07.2007 Revised: 04.09.2007
Citation:
A. N. Enyashin, A. L. Ivanovskii, “New self-intercalated С$_{28}$,Ti@C$_{28}$, and Zn@C$_{28}$ hyperdiamonds: Crystal structure and elastic and electronic properties”, Pis'ma v Zh. Èksper. Teoret. Fiz., 86:8 (2007), 609–615; JETP Letters, 86:8 (2007), 537–542
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https://www.mathnet.ru/eng/jetpl894 https://www.mathnet.ru/eng/jetpl/v86/i8/p609
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Abstract page: | 298 | Full-text PDF : | 79 | References: | 27 |
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