Electron-topological indexes for SiC nanoclusters and other carbon-containing systems
Abstract
The aim of this work is to provide an analysis of specific structural differences in the carborundum polytypes. To this end the previously given technique of electronic curvature indexes [J. Mol. Struct. (Theochem), 333, 279 (1995)] is invoked. It is shown that practically independent of the cluster size the electronic curvature is essentially smaller in the 3C-SiC polytype than in the hexagonal polytypes. By comparison between SiC nanoclusters and more simple (plane) nanogrphene molecules we were able to conjecture with more certainty about what is a peculiarity electron behaviour in the clusters considered. In particular, we found that the electron movement in the 3C-SiC is more ‘linear’, in a geometrical sense, than in other polytypes. This fact is brought into play for a qualitative plausible explanation of comparively small energy gap in 3C-SiC. Our study also states that there is a full localization of the atomic curvatures at the board of any plane alternant conjugated system, but this interesting effect remains strictly unproven.
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References
D. J. Christle, A. L. Falk, P. Andrich, P. V. Klimov, J. Hassan, N. T. Son, E. Janzén, T. Ohshima, and D. D. Awschalom, Nature Materials 14, 160 (2015).
H. Seo, A. L. Falk, P. V. Klimov, K. C. Miao, G. Galli, and D. D. Awschalom, Nature Com-munications 7, 12935 (2016).
A. V. Luzanov, J. Struct. Chem. 55,799 (2014).
A. V. Luzanov, Funct. Mater. 21, 437 (2014).
A. V. Luzanov, Funct. Mater. 22, 514 (2015).
A. V. Luzanov and O. A. Zhikol, Funct. Mater. 23, 63 (2016).
Z. C. Feng , SiC Power Materials - Devices and Applications, (Springer, Berlin, 2004).
S. Rohrer, Structure and Bonding in Crystalline Materials (Cambridge University Press, Cam-bridge, 2001).
E. A. Belenkov, E`. N. Agalyamova, Vestnik CHelGU. Fizika. № 24 (162), vy'p. 5, 13 (2009).
A. V. Luzanov and D. Nerukh, Funct. Mater. 12, 15 (2005).
A. V. Luzanov and E. N. Babich, Theochem. 333, 279 (1995).
A. V. Luzanov and D. Nerukh, J. Math. Chem. 41, 417 (2007).
A. V. Luzanov and E. N. Babich, Struct. Chem. 3, 175 (1992).
J. Higham, Functions of Matrices: Theory and Computation (SIAM, Philadelphia, PA, 2008).
L. P. Abagyan, A. E. Glushkov, E. A. Gomin, M. A. Kalugin, L. V. Mayorov, M. S. Yudkevich, Programma MCU-3 dlya rascheta metodom Monte-Karlo neytronno-fizicheskih harakteristik yaderny'h reaktorov (Rossiyskiy nauchny'y centr «Kurchatovskiy in-stitut», M., 1994).
S. V. Zvonarev, V. S. Kortov, T. V. Shtang, Modelirovanie struktury' i svoystv nanosistem (Izd-vo Ural. un-ta, Ekaterinburg 2014).
R. A. Evarestov, Quantum chemistry of solids: LCAO treatment of crystals and nanostructures (Springer, Heidelberg, 2012).
A. R. Verma and P. Krishna, Polymorphism and Polytypism in Crystals (Wiley, NewYork 1966).
International Tables for Crystallography, A (Springer, Berlin, New York, 2005).
A. Bauer, P. Reischauer, J. Kräusslich, N. Schell, W. Matz, and K. Goetz, Acta Cryst. A 57, 60 (2001).
MATHEMATICA-5, Wolfram Research Champaign, IL.
A. V. Luzanov, Vestnik HGU. Ximiya, 14 (37), 14 (2006).
J. Fan and P. K. Chu, Silicon Carbide Nanostructures: Fabrication, Structure, and Properties (Springer, Berlin, 2014).
W. H. Backes, P. A. Bobbert, and W. van Haeringen, Phys. Rev. B 49,7564 (1994).
E.L. Wolf, Graphene: A New Paradigm in Condensed Matter and Device Physics (Oxford University Press, Oxford, 2013).
I. V. Krivoshei, A. V. Luzanov, J. Struct. Chem. 23, 489 (1983).
I. V. Krivoshei, J. Struct. Chem. 24, 926 (1984).
A. V. Luzanov, Vestnik HGU. Ximiya 15 (38), 178 (2007).
J. T. Edwards and D. J.Thouless, J. Phys. C. 5, 807 (1972); D. J.Thouless, Phys. Rep. 13, 93 (1974).
F. Evers and A. D. Mirlin, Rev. Mod. Phys. 80, 1355 (2008).
R. J. Bell, P. Dean, and D. C. Hibbins-Butler, J. Phys. C. 3, 2111, 63 (1970).
A. V. Luzanov, V. E. Umanski, Theor Experim Chem. 13, 162 (1977).
N. C. Murphy, R. Wortis, and W. A. Atkinson, Phys Rev B 83: 184206 (2011).
A. V. Luzanov, Funct. Mater. 23, 599 (2016).
A. V. Luzanov, in: Practical Aspects of Comput. Chemistry IV, edited by J. Leszczynski and M. K. Shukla (Springer US, Boston, MA, 2016), pp. 151-206.
