Simulated geometry of open-end single-wall carbon nanotubes with adsorbed long-chain normal alkanes and resulting implications

• Autorzy: Stobiński L. , Mazurkiewicz J. , Tomasik P. , Peszke J. , Lin H. M.
• Języki publikacji: EN

Abstrakty

EN

Successful designing and computation of optimized, large (up to 10 000 atoms), complex structures of isomeric zigzag, armchair, and chiral open-end single-wall carbon nanotubes (SWCNTs) with normalchain C8, C16, C40, C80, and C96 hydrocarbons was performed by means of HyperChem 7.0 (Molecular Dynamics and Molecular Mechanics MM+) and Gaussian 03 (Molecular Mechanics UFF) programs. The diameter of the nanotubes was around 0.4, 0.7, 0.9, 1.1, 1.3, and 1.7 nm. Octane and hexadecane positioned themselves on the nanotube surfaces in the manner influenced by the pattern of the carbon atoms in the tubes, i.e., in the manner dependent on the isomerism of the nanotubes. Longer-chain hydrocarbons usually coiled around the nanotubes, unless they were 0.4 nm in diameter. In such cases a kind of clipshape arrangement of the hydrocarbons on the nanotube surface was noted instead of coiling. The numbers of carbon atoms in one full turn of the hydrocarbon chain coiling around the SWCNT increased with the diameter of the nanotubes, corresponding to 35, 46, 52, and 64 carbon atoms for 0.7, 1.1, 1.3 and 1.7 nm diameter nanotubes, respectively. However, the comparison of the energy of complexation calculated per one carbon atom of the alkane chain adsorbed on the nanotube surface suggests that in some cases, complexation of long-chain normal hydrocarbons to the carbon nanotube could result in the separation of those nanotubes according to their diameter.

Słowa kluczowe

EN

carbon nanotube; normal hydrocarbon; computer simulations

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2007
• Tom: Vol. 25, No. 3
• Strony: 679--686
• Opis fizyczny: Bibliogr. 20 poz.

Twórcy

autor

Stobiński L.

autor

Mazurkiewicz J.

autor

Tomasik P.

autor

Peszke J.

autor

Lin H. M.

• Institute of Physical Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, 01-224 Warsaw, Poland

Bibliografia

• [1] BANERJEE S., HEMRAJ-BENNY T., WONG S.S., J. Nanosci. Nanotechnol., 5 (2005), 841.
• [2] MAO Z., SINNOTT S.B., J. Phys. Chem., 194 (2000), 4618.
• [3] TALAPATRA S., ZAMBANO A.Z., WEBER S.E., MIGONE A.D., Phys. Rev. Lett., 85 (2000), 138.686 L. STOBIŃSKI et al.
• [4] MURIS M., DUFAU N., BIENFAIT M., DUPONT-PAVLOVSKY N., GRILLET Y., PALMARI J., Langmuir, 16 (2000), 7019.
• [5] BIENFAIT M., ASMUSSEN B., JOHNSON M., ZEPPENFELD P., Surf. Sci., 460 (2000), 243.
• [6] VALENTINI L., ARMENTANO I., LOZZI L., SANTUCCI S., KENNY J.M., Mater. Sci. Eng., C 24 (2004), 527.
• [7] MAO Z., SINNOTT S.B., J. Phys. Chem. B, 105 (2001), 6916.
• [8] JIANG J., SANDLER S.I., SCHENK M., SMIT B., Phys Rev., 72 (2005), 045447.
• [9] JIANG J., SANDLER S.I., SMIT B., Nano Lett., 4 (2004), 241.
• [10] JIANG J., SANDLER S.I., J. Chem. Phys., 124 (2006), 024717.
• [11] BHIDE S.Y., YASHONATH S., J. Am. Chem. Soc., 125 (2003), 7425.
• [12] JIANG J., SANDLER S.T., Fluid Phase Equil., 228 (2005), 189.
• [13] BITTNER E.W., SMITH M.R., BOCKRATH B.C., Carbon, 40 (2003), 1231.
• [14] AGNIKOTRI S., ROOD M.J., ROSTAN-ABADI M., Carbon, 43 (2005), 2379.
• [15] SUPPLE S., QUIRKE N., J. Chem. Phys., 121 (2005), 8571.
• [16] LI Q.L., YUAN D.X., LIN Q.M., J. Chromatogr. A, 1026 (2004), 283.
• [17] HILDING J., GRULKE E.A., SINNOTT S.B., QIAN D., ANDREWS R.R., JOGTOYEN M., Langmuir, 17 (2001), 7540.
• [18] KOSTOV M.K., CHENG H., COOPER A.C., PEZ G.P., Phys. Rev. Lett., 89 (2002), 146105.
• [19] TANG Z.K., ZHANG L., WANG N., ZHANG X.X., WEN G.H., LI G.D., WANG J.N., CHAN C.T., SHENG P., Science, 292 (2001), 2462.
• [20] SUN H.D., TANG Z.K., CHEN J., LI G., Appl. Phys. A, 69 (1999), 381.