Migration processes on the surface of carbon nanotubes with substitute boron atoms
Abstract
The paper presents theoretical research into vacancy formation in two types of boron-carbon nanotubes BCn, where n = 3. The research was performed using the MNDO method within the framework of an ionic-embedded covalent-cyclic cluster model, molecular cluster model and DFT method. We found that when a V-defect (vacancy) is introduced in a boron-carbon nanotube, the band gap of the defective tubules increases. This means that physical properties of materials can be purposefully changed by introducing defects. Vacancy migration along the atomic bonds in the tubule was simulated and vacancy transport properties were studied. It was found that the defect migration along different bonds actually represents the process of carbon or boron ions hopping between their stable states on the nanotube surface.
Keywords
Boron-carbon nanotubes,
Vacancy,
Activation energy,
Vacancy migration,
Semi-empirical methods of investigation
Supporting agencies: The study was supported by The Ministry of education and science of Russian Federation, project 14.B37.21.0080.
About the Authors
S. Boroznin
Volgograd State University
Russian Federation
Russian Federation
Volgograd
E. Boroznina
Volgograd State University
Russian Federation
Russian Federation
Volgograd
P. A. Zaporotskov
Volgograd State University
Russian Federation
Russian Federation
Volgograd
O. A. Davletova
Volgograd State University
Russian Federation
Russian Federation
Volgograd
References
1. H. Wang, J. Li, F. Gong, G. Zhou, Z.-S. Wang. Ionic Conductor with High Conductivity as SingleComponent Electrolyte for Efficient Solid-State Dye-Sensitized Solar Cells. J. Am. Chem. Soc., 135(34), P. 12627–12633 (2013).
2. I.V. Zaporotskova. Carbon and Uncarbon nanomaterials and composite structures on their base: structure and electronic properties, Volgograd State Universuty Publishing, Volgograd, 490 p. (2009).
3. G.G. Fuentes, E. Borowiak-Palen, M. Knupfer, T. Pichler, J. Fink, Wirtz L. and Rubio A. Formation and electronic properties of BC3 single-wall nanotubes upon boron substitution of carbon nanotubes. Phys. Rev. B, 69, P. 245403 (2004).
4. X.M. Liu, H.R. Gutierrez, P.C. Eklund. Electrical properties and far infrared optical conductivity of boron-doped single-walled carbon nanotube films. J Phys: Condens. Matter, 22, P. 334223 (2010).
5. J. Debnarayan, C.-L. Sun, L.-C. Chen, K.-H. Chen. Effect of chemical doping of boron and nitrogen on the electronic, optical, and electrochemical properties of carbon nanotubes. Progr. Mater. Sci., 58, P. 565–635 (2013).
6. P. Ayala, J. Reppert, M. Grobosch, M. Knupfer, T. Pichler, A.M. Rao Evidence for substitutional boron in doped single-walled carbon nanotubes. Appl. Phys. Lett., 96, P. 183110–183113 (2010).
7. L.S. Panchakarla, A. Govindaraj, C.N.R. Rao. Boron-and nitrogen-doped carbon nanotubes and graphene. Inorg. Chim. Acta, 363, P. 4163–4174 (2010).
8. M. J. S. Dewar, W. Thiel. Ground states of molecules. The MNDO method. Approximations and Parameters. J. Amer. Chem. Soc., 99, P. 4899–4906 (1977).
9. I.V. Zaporotskova, S.V. Boroznin, E.V. Perevalova, D.I. Polikarpov Electronic structure and characteristics of certain types of boron containing nanotubes. Vestnik VolGU. Seriya 10: Innovatsionnaya deyatelnost 6, P. 81–86 (2012), (in Russian).
10. A.O. Litinskii, N.G. Lebedev, I.V. Zaporotskova. The ionic-embedded covalent-cyclic cluster model in MNDO calculations of molecular interaction in heterogeneous systems. Russ. J. of Physical Chemistry A, 1(69), P. 189 (1995).
11. E.V. Butyrskaya. Computer chemistry: theoretical basis and work with programs Gaussian and GaussView, Solon-Press, Moscow, 224 p. (2011).
Review
For citations:
Boroznin S., Boroznina E., Zaporotskov P.A., Davletova O.A. Migration processes on the surface of carbon nanotubes with substitute boron atoms. Nanosystems: Physics, Chemistry, Mathematics. 2014;5(1):107-112.
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