Abstract
This paper presents results of simulation of processes of the oxygen atom impact on carbon and boron nanotubes with ab initio (DFT) and semi-empirical (SCC DFTB) methods. Our calculations demonstrated that the impact of oxygen atoms may cause the nanotube elongation and unzipping. We performed DFTB simulations of the impact of hyperthermal oxygen atoms on graphene and carbon nanotubes of small diameter in the case of a low-coverage regime to obtain a detailed picture of the formation of different oxygen-containing groups on their surfaces.
Keywords
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsReferences
Minton TK, Garton DJ (2001) Dynamics of atomic-oxygen-induced polymer degradation in low-Earth orbit. In: Dressler RA (ed) Chemical dynamics in extreme environments, vol 11, Advanced series in physical chemistry. World Scientific, Singapore, pp 420–489
Ajayan PM, Yakobson BI (2006) Oxygen breaks into carbon world. Nature 441:15
Felten A, Bittencourt C, Pireaux JJ et al (2005) Radio-frequency plasma functionalization of carbon nanotubes surface by O2, NH3 and CF4 treatments. J Appl Phys 98:074308
Golberg D et al (2007) Boron nitride nanotubes. Adv Mater 19:2413–2432
Sadovnichy V, Tikhonravov A, Voevodin V et al (2013) “Lomonosov”: supercomputing at Moscow State University. In: Contemporary high performance computing: from petascale toward exascale. CRC Press, Boca Raton, pp 283–307
Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756
Elstner M et al (1998) Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys Rev B 58:7260–7268
Dag S, Gulseren O, Yildirim T, Ciraci S (2003) Oxygenation of carbon nanotubes: atomic structure, energetics, and electronic structure. Phys Rev B 67:165424
Krueger A (2010) Carbon materials and nanotechnology. Wiley-VCH, Weinheim
Chen Y et al (2007) Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes. Chem Phys Lett 449:149
Voronina EN, Novikov LS, Chernik VN et al (2012) Mathematical and experimental simulation of impact of atomic oxygen of the Earth’s upper atmosphere on nanostructures and polymer composites. Inorg Mater: Appl Res 3(2):95–101
Ashraf MK, Bruque NA, Pandey RR et al (2009) Effect of localized oxygen functionalization on the conductance of metallic carbon nanotubes. Phys Rev B 79:115428
Guo Y, Jiang L, Guo W (2010) Opening carbon nanotubes into zigzag graphene nanoribbons by energy-optimum oxidation. Phys Rev B 82:115440
Sanchez-Portal D, Artacho E, Soler JM (1999) Ab initio structural, elastic, and vibrational properties of carbon nanotubes. Phys Rev B 59(19):12678–12688
Kosynkin DV, Higginbotham AL, Sinitskii A et al (2009) Longitudinal unzipping of carbon nanotubes to form graphene nanoribbons. Nature 458:872–877
Rangel NL, Sotelo JC, Seminario JM (2009) Mechanism of carbon nanotubes unzipping into graphene ribbons. J Chem Phys 131:031105
Voronina EN, Novikov LS (2013) Ab initio study of unzipping processes in carbon and boron nitride nanotubes under atomic oxygen impact. RSC Adv 3(35):15362
Sun T, Fabris S (2012) Mechanisms for oxidative unzipping and cutting of graphene. Nano Lett 12:17
Paci JT, Upadhyaya HP, Zhang J, Schatz GC, Minton TK (2009) Theoretical and experimental studies of the reactions between hyperthermal O(3P) and graphite: graphene-based direct dynamics and beam-surface scattering approaches. J Phys Chem A 113:4677–4685
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2017 Springer International Publishing AG
About this paper
Cite this paper
Voronina, E.N., Novikov, L.S. (2017). Structural and Mechanical Properties Changes in Carbon and Boron Nitride Nanotubes Under the Impact of Atomic Oxygen. In: Kleiman, J. (eds) Protection of Materials and Structures from the Space Environment. Astrophysics and Space Science Proceedings, vol 47. Springer, Cham. https://doi.org/10.1007/978-3-319-19309-0_29
Download citation
DOI: https://doi.org/10.1007/978-3-319-19309-0_29
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-19308-3
Online ISBN: 978-3-319-19309-0
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)