Abstract
Novel stable structures, viz., supertetrahedrane (C104H32), supertetraborane (B104H32), and mixed supertetracarboranes (B64C40H32 and B40C64H32), derived by substituting for carbon atoms in the diamond lattice by tetrahedra C4 and B4, respectively, and being supermolecular models of the corresponding carbon and boron crystalline structures were studied by the DFT B3LYP/6-311+G** method. The low difference in energies of the frontier orbitals indicate semiconduction properties of these compounds. The carbon-carbon, boron-boron, and carbon-boron bonds in the studied compounds are shorter than in diamond and in the borane or carboranes systems, respectively. Along with the calculated vibrational spectra, this indicates that their mechanical properties are similar to those of diamond. However, a considerably low density of these compounds shows their high potential possibility of applying them in aerospace technology.
Similar content being viewed by others
References
Carbon Materials for Advanced Technologies, Ed. T. D. Burchell, Pergamon, Oak Ridge, 2008, 540 pp.
Computer-Based Modeling of Novel Carbon Systems and Their Properties. Beyond Nanotubes, Eds L. Colombo, A. Fasolino, Springer, Heidelberg, 2010, 249 pp.
T. A. Schaedler, A. J. Jacobsen, A. Torrents, A. E. Sorensen, J. Lian, J. R. Greer, L. Valdevit, W. B. Carter, Science, 2011, 334, 962.
A. Verdooren, H. M. Chan, J. L. Grenestedt, M. P. Harmer, H. S. Caram, J. Am. Ceram. Soc., 2006, 89, 3101.
F. Diederich, Y. Rubin, Angew. Chem., Int. Ed. Engl., 1992, 31, 1101; F. Diederich, M. Kivala, Adv. Mater., 2010, 22, 803; A. Hirsch, Nature Mater., 2010, 9, 868.
F. Diederich, Nature, 1994, 369, 199.
V. V. Pokropivnyi, A. L. Ivanovskii, Usp. Khim., 2008, 77, 837 [Russ. Chem. Rev. (Engl. Transl.), 2008, 77, 837].
V. V. Ivanovskaya, A. L. Ivanovskii, Usp. Khim., 2011, 80, 761 [Russ. Chem. Rev. (Engl. Transl.), 2011, 80, 727].
H. W. Kroto, J. R. Heath, S. C. O. Brien, R. F. Curl, R. E. Smalley, Nature, 1985, 318, 162.
K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, A. A. Firsov, Science, 2004, 306, 666.
E. D. Graifer, V. G. Makotchenko, A. S. Nazarov, S. D. Kim, V. E. Fedorov, Usp. Khim., 2011, 80, 784 [Russ. Chem. Rev. (Engl. Transl.), 2011, 80, 751].
J. Wu, W. Pisula, K. Müllen, Chem. Rev., 2007, 107, 718.
J. O. Sofo, A. S. Chaudhari, G. B. Barber, Phys. Rev. B, 2007, 75, 153401.
R. Hoffmann, R. Hughbanks, M. Kertesz, P. H. Bird, J. Am. Chem. Soc., 1983, 105, 4831.
J. K. Burdett, S. Lee, J. Am. Chem. Soc., 1985, 107, 3063.
R. L. Johnston, R. Hoffmann, J. Am. Chem. Soc., 1989, 111, 810.
R. M. Minyaev, V. E. Avakyan, Dokl. Akad. Nauk, 2010, 434, 486 [Dokl. Chem. (Engl. Transl.), 2010, 434, 253].
X.-L. Sheng, Q.-B. Yan, F. Ye, Q.-R. Zheng, G. Su, Phys. Rev. Lett., 2011, 106, 155703.
L. A. Chernozatonskii, P. B. Sorokin, A. G. Kvashnin, D. G. Kvashnin, Pis’ma Zh. Eksp. Teor. Fiz., 2009, 90, 144 [JETP Lett. (Engl. Transl.), 2009, 90, 144].
T. B. Nguen, R. M. Minyaev, V. I. Minkin, Zh. Org. Khim., 2011, 47, 1445 [Russ. J. Org. Chem. (Engl. Transl.), 2011, 47, 1468].
B. Winkler, V. Milman, Chem. Phys. Lett., 1998, 293, 284.
R. W. Grimes, D. Onwood, J. Chem. Soc., Faraday Trans., 1990, 86, 233.
A. Šimůnek, Phys. Rev. B, 2009, 80, 060103.
K. Y. Li, D. F. Xue, Chin. Sci. Bull., 2009, 54, 131.
G. Calzaferri, R. Rytz, J. Phys. Chem., 1996, 100, 11122.
W. L. Mao, H.-k. Mao, P. J. Eng, T. P. Trainor, M. Newville, C.-c. Kao, D. L. Heinz, J. Shu, Y. Meng, R. J. Hemley, Science, 2003, 302, 425.
Q. Li, Y. Ma, A. R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H.-K. Mao, G. Zou, Phys. Rev. Lett., 2009, 102, 175506.
K. Umemoto, R. M. Wentzcovitch, S. Saito, T. Miyake, Phys. Rev. Lett., 2010, 104, 125504.
M. Antonietti, K. Müllen, Adv. Mater., 2010, 22, 787.
J. T. Wang, C. Chen, D. S. Wang, H. Mizuseki, Y. Kawazoe, J. Appl. Phys., 2010, 107, 063507.
A. Sekiguchi, in Strained Hydrocarbons, Ed. H. Dodziuk, Wiley-VCH Verlag, Weinheim, 2009, Ch. 2.6.
R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov, Mendeleev Commun., 2001, 132.
J. A. Morrison, Chem. Rev., 1991, 91, 35.
B. Albert, H. Hillebrecht, Angew. Chem., Int. Ed., 2009, 48, 8640.
A. F. Wells, Structural Inorganic Chemistry, Clarendon Press, Oxford, 1986.
V. D. Yumatov, E. A. Il’inchik, V. V. Volkov, Usp. Khim., 2003, 72, 1141 [Russ. Chem. Rev. (Engl. Transl.), 2003, 72, 1011].
J. Casanova, The Borane, Carborane and Carbocation Continuum, J. Wiley and Sons, Chichester, 1998, 437 pp.
J. B. Foresman, E. Frisch, Exploring Chemistry with Electronic Structure Methods, 2 ed., Gaussian, Inc., Pittsburg, 1996, 302 pp.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford, 2004.
G. A. Zhurko, ChemCraft Software, Version 1.6; http://www.chemcraftprog.com (accessed January 23, 2011).
R. M. Pitzer, Acc. Chem. Res., 1983, 16, 207.
S. Liu, N. Goving, J. Phys. Chem. A, 2008, 112, 6690.
M. Shen, H. F. Schaefer III, C. Liang, J.-H. Lii, N. L. Allinger, P. v. R. Schleyer, J. Am. Chem. Soc., 1992, 114, 497.
R. A. Andrievski, Int. J. Refract. Met. Hard Mater., 2001, 19, 447.
Author information
Authors and Affiliations
Corresponding author
Additional information
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1657–1664, September, 2012.
Rights and permissions
About this article
Cite this article
Minyaev, R.M. Supertetrahedrane and its boron analogs. Russ Chem Bull 61, 1673–1680 (2012). https://doi.org/10.1007/s11172-012-0232-1
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11172-012-0232-1