Abstract
Quantum-mechanical MNDO calculations were performed for models of the growth of achiral carbon nanotubes from polyene rings of the cis and trans types, fullerene and diamond (111) surface. Several variants of the growth of nanotubes (by absorption of dimers or trimers or a mixed set of species) were considered. A comparison of the obtained characteristics, in particular, the total energies of sequential absorption, allowed several conclusions to be drawn on the possibility of growth of cyclic nanotubes of the (n, n) and (n, 0) types from polyene rings by absorption of carbon dimers as the most probable process. The orbital-stoihiometric cluster (OSC) model in the framework of quantum chemical MNDO-scheme has been applied to simulate the diamond nanocluster in order to study carbon nanotube generation process on diamond (111) surface. The comparison of the received characteristics of processes, in particular adsorption energy, has shown, that most favourable process is carbon monomer sorption on a pure diamond (111) surface. Processes of nanotube origin on surface quantum dots, which have been simulated by adsorbed Li, Na, K, Be, and H atoms, have shown high efficiency of nanotube growth: all of them proceed without energy barriers.
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References
Dresselhaus M.S., Dresselhaus G., Eklund P.C. Science of Fullerenes and Carbon Nanatubes, New York: Academic Press, 1996, 965 p.
Ivanovskii A.L., Kvantovaya khimiya v materialovedenii. Nanotubulyarnye formy veshchestva (Quantum Chemistry in Materials Science: Nanotube Forms of Substance), Ekaterinburg: UrORAN, 1999, 176 p.
Chernozatonskii L.A. Zarozdenie grafitizirovannih nanotrub na almazopodobnih kristallitah. Himich. Fiz 1997; 16(6): 78–87.
Lebedev N.G., Ponomareva I.V., and Litinskii A.O. OSC-model of generation of carbon nanotubes on quantum dots of diamond surface. Abstracts of Papers, 5th Biennial Int. Workshop “Fullerenes and Atomic Clusters”, St. Petersburg, 2001, p. P278.
Lebedev N.G., Zaporotskova I.V., Chernozatonskii L.A. A quantum-chemical analysis of models of growth of single-layer carbon nanotubes on polyene rings. Russian J. Phys. Chem. 2003; 77(3): 431–438.
Zaporotskova, I.V. Lebedev N.G., Chernozatonskii L.A. Simulation of carbon nanotube growth processes on fullerene hemisphere substrate. Zurnal Fizicheskoi Khimii 2003; 77(12): 2254–2257 (accepted).
Lebedev N.G., Ponomareva I.V., Chernozatonskii L.A. The orbital-stoichiometric cluster model of carbon nanotube generation on quantum dots of diamond surface. International Journal of Quantum Chemistry 2003; 95(3) (accepted).
Litinskii A.O., Lebedev N.G. A model of an ion-incorporated cluster with orbital stoichiometry for calculating interactions between the solid surfaces and gas-phase molecules. Russian J. Phys. Chem. 1995; 69(3): 119–124.
Dewar M.J.S., Thiel W. Ground states of molecules. 38. The MNDO method. Approximations and Parameters. J. Am. Chem. Soc. 1977; 99: 4899–4906.
Dewar M.J.S., Thiel W. A semiempirical model for the two-center repulsion integrals in the NDDO approximation. Theor. Chim. Acta 1977; 46: 89–104.
Eletskii A.V. Uglerodnie nanotrubki i ih emissionnie svoistva. Uspehi Fiz. Nauk 2002; 172(4): 401–438.
Saito R., Dresselhaus M.S., Dresselhaus G. Physical properties of carbon nanotubes, Imperial College Press, 1999, 251 p.
Dai H. Nanotube growth and characterization. Carbon nanotubes, Topics Appl. Phys. 2001; 80: 29–53.
Charlier J.-Ch., Iijima S. Growth mechanisms of carbon nanotubes. Carbon nanotubes, Topics Appl. Phys. 2001; 80: 55–81.
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Lebedev, N.G., Zaporotskova, I.V., Chernozatonskii, L.A. (2004). Quantum Chemical Investigations of the Growth Models of Single Wall Carbon Nanotubes on Polyhen Rings, Fullerenes and Diamond Surface. In: Veziroglu, T.N., Yu. Zaginaichenko, S., Schur, D.V., Baranowski, B., Shpak, A.P., Skorokhod, V.V. (eds) Hydrogen Materials Science and Chemistry of Carbon Nanomaterials. NATO Science Series II: Mathematics, Physics and Chemistry, vol 172. Springer, Dordrecht. https://doi.org/10.1007/1-4020-2669-2_27
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DOI: https://doi.org/10.1007/1-4020-2669-2_27
Publisher Name: Springer, Dordrecht
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