Abstract
Carbon nanotubes, due to their exceptional and unique properties, have aroused a lot of research interest making them promising candidates as interconnects for future high-speed nanoelectronics. To predict a growth mechanism for carbon nanotubes (CNTs) upon a metal particle as synthesized in the porous membrane block then incorporated in the nanoelectronic device, we have performed a series of large-scale DFT-LCAO calculations using the CRYSTAL-06 code. Carbon adatoms can appear upon the densely-packed Ni(111) catalyst surface due to dissociation of hydrocarbon molecules (e.g., CH4) when applying the CVD method for the nanotube growth. We have started with adsorption properties of carbon atoms. Then, we have simulated the regular C/Ni(111) interface, where adatoms initially form a monolayer which can be disintegrated to nanoflakes gradually transforming into CNT embryos (in the form of semi-fullerenes) and, finally, into the capped CNTs (d C–C ≈ 1.42 Å) with either armchair or zigzag chirality. Periodicity of this system results in models of infinite arrays (bundles) of single-walled (SW) CNTs with a diameter 8.0–8.2 Å and the inter-tube distance 4.2–4.6 Å (depending on chirality). Analyzing the results of calculations on the CNT/Ni interconnect, we have observed a considerable transfer of the electronic charge from the metallic catalyst towards the nanotube (up to ∼1.4 e per contacting C atom) accompanying by substantial redistribution of the electronic density, especially in the case of nanostructured Ni(111) containing nickel nanoclusters. The nanostructured morphology of metal substrate has been found to be the most effective for the growth of CNT bundles.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Murarka SM, Verner IV, Gitmann RJ (2000) Copper – fundamental mechanisms for microelectronic applications. Wiley, New York
Ahlskog M, Laurent Ch, Baxendale M, Huhtala M (2004) Electronic properties and applications of carbon nanotubes. In: Nalwa HS (ed) Encyclopedia of nanoscience and nanotechnology, vol 3. American Science, Los Angeles, pp 139–161
Ciambelli P, Sannino D, Sarno M, Fonseca A, Nagy JB (2004) Hydrocarbon decomposition in alumina membrane: an effective way to produce carbon nanotubes bundles. J Nanosci Nanotechnol 4:779–787
Loiseau A, Gavillet J, Ducastelle F, Thibault J, Ste´phan O, Bernier P (2003) Nucleation and growth of SWNT: TEM studies of the role of the catalyst. C R Phys 4:975–991
Chen H, Zhu W, Zhang Z (2010) Contrasting behavior of carbon nucleation in the initial stages of graphene epitaxial growth on stepped metal surfaces. Phys Rev Lett 104:186101 (1–4)
Zhu H, Suenaga K, Hashimoto A, Urita K, Hata K, Iijima S (2005) Atomic-resolution imaging of the nucleation points of single-walled carbon nanotubes. Small 1:1180–1183
Hofmann S, Sharma R, Ducati C, Du G, Mattevi C, Cepek C, Cantoro M, Pisana S, Parvez A, Cervantes-Sodi F, Ferrari AC, Dunin-Borkowski R, Lizzit S, Petaccia L, Goldoni A, Robertson J (2007) In situ observations of catalyst dynamics during surface-bound carbon nanotube nucleation. Nano Lett 7:602–608
Amara H, Roussel J-M, Bichara C, Gaspard J-P, Ducastelle F (2009) Tight-binding potential for atomistic simulations of carbon interacting with transition metals: application to the Ni-C system. Phys Rev B 79:014109 (1–17)
Gavillet J, Thibault J, Stephan O, Amara H, Loiseau A, Bichara C, Gaspard J-P, Ducastelle F (2004) Nucleation and growth of single wall nanotubes: the role of metallic catalyst. J Nanosci Nanotechnol 4:346–359
Lin M, Pei Ying Tan J, Boothroyd C, Loh KP, Tok ES, Foo Y-L (2006) Direct observation of single-walled carbon nanotube growth at the atomistic scale. Nano Lett 6:449–452
Amara H, Bichara C, Ducastelle F (2008) Understanding the nucleation mechanisms of carbon nanotubes in catalytic chemical vapor deposition. Phys Rev Lett 100:056105 (1–4)
Dovesi R, Saunders VR, Roetti C, Orlando R, Zicovich-Wilson CM, Pascale F, Civalleri B, Doll K, Harrison NM, Bush IJ, D’Arco Ph, Llunell M (2006) CRYSTAL06 user’s manual. University of Torino, Turin. http://www.crystal.unito.it/
Ding F, Larsson P, Larsson JA, Ahuja R, Duan H, Rose´n A, Bolton K (2008) The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes. Nano Lett 8:463–468
Yazyev OV, Pasquarello A (2008) Effect of metal elements in catalytic growth of carbon nanotubes. Phys Rev Lett 100:156102 (1–4)
Börjesson A, Zhu W, Amara H, Bichara C, Bolton K (2009) Computational studies of metal-carbon nanotube interfaces for regrowth and electronic transport. Nano Lett 9:1117–1120
Piskunov S, Zvejnieks G, Zhukovskii YuF, Bellucci S (2011) Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: first-principles calculations. Thin Solid Films 519:3745–3751
Zhukovskii YuF, Pugno N, Popov AI, Balasubramanian C, Bellucci S (2007) Influence of F centres on structural and electronic properties of AlN single-walled nanotubes. J Phys Condens Matter 19:395021 (1–18)
Zhukovskii YuF, Bellucci S, Piskunov S, Trinkler L, Berzina B (2009) Atomic and electronic structure of single-walled BN nanotubes containing N vacancies as well as C and O substitutes of N atoms. Eur Phys J B 67:519–525
Evarestov RA, Bandura AV, Losev MV, Piskunov S, Zhukovskii YuF (2010) Titania nanotubes modeled from 3- and 6-layered (101) anatase sheets: line group symmetry and comparative ab initio LCAO calculations. Physica E 43:266–278
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192
Duchovic RI, Hase WL, Schlegel HB, Frisch MJ, Raghavachari K (1982) Ab initio potential energy curve for CH bond dissociation in methane. Chem Phys Lett 89:120–125
Nave S, Tiwari AK, Jackson B (2010) Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): energetic study. J Chem Phys 132:054705 (1–12)
Kalibaeva G, Vuilleumier R, Meloni S, Alavi A, Ciccotti G, Rosei R (2006) Ab initio simulation of carbon clustering on an Ni(111) surface: a model of the poisoning of nickel-based catalysts. J Phys Chem B 110:3638–3646
Fujita M, Saito R, Dresselhaus G, Dresselhaus MS (1992) Formation of general fullerenes by their projection on a honeycomb lattice. Phys Rev B 45:13834–13836
Alekseev NI, Charykov NA (2008) Nucleation of carbon nanotubes and their bundles at the surface of catalytic melt. Russ J Phys Chem A 82:2191–2201
Acknowledgments
This study has been partly supported by EC FP7 CATHERINE Project. S.P. is thankful for the financial support through the ESF project Nr. 2009/0216/1DP/1.1.1.2.0/09/APIA/VIAA/044. Authors are grateful to Prof. R.A. Evarestov for stimulating discussions.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2012 Springer Science+Business Media Dordrecht
About this paper
Cite this paper
Zhukovskii, Y.F., Kotomin, E.A., Piskunov, S., Bellucci, S. (2012). CNT Arrays Grown upon Catalytic Nickel Particles as Applied in the Nanoelectronic Devices: Ab Initio Simulation of Growth Mechanism. In: Shunin, Y., Kiv, A. (eds) Nanodevices and Nanomaterials for Ecological Security. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-4119-5_9
Download citation
DOI: https://doi.org/10.1007/978-94-007-4119-5_9
Published:
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-007-4118-8
Online ISBN: 978-94-007-4119-5
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)