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Original Articles

Analysis of the Growth Mechanism of Carbon Nanotubes by C2 Ingestion

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Pages 239-262 | Received 13 Oct 1998, Published online: 23 Apr 2008

References

  • Ebbesen , T. W. , ed. 1997 . Carbon Nanotubes , Boca Raton : CRC Press .
  • Endo , M. , Iijima , S. and Dresselhaus , M. S. , eds. 1996 . Carbon Nanotubes , Oxford : Pergamon Press . /, Elsevier
  • Bernholc , J. , Roland , C and Yakobson , B. I. Curr Opin. Solid State α Mat. Sci. , 1997 2 706
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  • Dresselhaus , M. S. , Dresselhaus , G. , Eklund , P. and Saito , R. Physics World , 33 – 38 . Jan. 1998
  • Dresselhaus , M. S. and Dresselhaus , G. Nanostructured Materials , 1997 9 33
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  • Thess , A. , Lee , R. , Nikolaev , P. , Dai , H. J. , Petit , P. , Robert , J. , Xu , C. H. , Lee , Y. H. , Kim , S. G. , Rinzler , A. G. , Colbert , D. T. , Scuseria , G. E. , Tomanek , D. , Fischer , J. E. and Smalley , R. E. Science , 1996 273 483
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  • 1998 . 360 According to CAS search conducted in the Spring of papers containing a key word 'carbon nanotube' in the title have been abstracted in Chemical Abstracts within the year of 1997 alone. Comprehensive search conducted at the same occasion revealed a total of 981 nanotube papers published until the end of 1997 since Iijima's discovery. Hence immediately after the 1996 breakthrough of Thess et al. 2a, the research activities greatly increased
  • Dresselhaus , M. S. , Dresselhaus , G. and Eklund , P. C. 1996 . Science of Fullerenes and Carbon Nanotubes , 785 San Diego; : Academic Press .
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  • It should be noted here that neither of the two most important reactions in the chemistry of fullenenes and carbon nanotubes, C2 insertion and Stone-Wales rearrangement, is well understood at the atomistic level, primarily because of high reaction temperatures
  • Saito , R. , Dresselhaus , G. and Dresselhaus , M. S. 1992 . Chem. Phys. Lett. , 195 : 537
  • Endo , M. and Kroto , H. W. 1992 . J. Phys. Chem. , 96 : 6941
  • Yosida , Y. 1998 . Carbon , 36 : 463
  • Yoshida , M. and Ōsawa , E. 1995 . Bull. Chem. Soc. Jpn. , 68 : 2083
  • In a net diagram of cap on honeycomb lattice (FIG. 2), pentagons occupy corners, and the pentagon-pentagon relation is best expressed by a vector v=(i,j)=ix+jy in which x y are unit vectors of oa 2D graphite. In this case scalar distance between the pair of pentagon lvl satisfies the relation lvl2=i2+ij2=7.
  • Analysis on several other types of pentagon pair is in progress and will be published elsewhere
  • Yoshida , M. and Ōsawa , E. 1995 . Bull. Chem. Soc. Jpn. , 68 : 2073
  • Cutting and folding of FIG. 2 along the bold line produces a paper model of the cap portion of (6,5) nanotube
  • Ueno , H. 1994 . Toyohishi University of Technology . In practice, the whole operation is programmed and implemented into the program FULLER, JCPE No. P074, for the net drawing of fullerenes: B. Eng. Thesis
  • In the course of executing the program FULLER, we included minor modifications. Those relating to the cap generation (subroutine CAP) are mentioned below. [1] Duplication due to chiral cap is avoided by imposing the following conditions to the tubule vector w=(a,b): agt;0, b>0, a≥b
  • Various cases of the overlapped lines and interpenetrated triangles as shown below are avoided by keeping the angle θ between two vectors ki kl greater than 60°
  • Generation of non-IPR caps is avoided primarily by excluding intercorner distance of 1 as shown below left. More difficult is the case shown below right. This case may be found by performing the folding operation on the diagram, namely translating the complementary regular triangle 5–6-7 to the line 3–4 and measure the new intercorner distance
  • Only the third smallest Goldberg patch produces (1,2) vector between a pair of pentagons in a cap (ref. 14). However, it does not necessarily follow that this patch must always be used for a cap generation. So-called bottom vector (b a, FIG. 2) depends on the relative orientation of two adjacent patches, but not on the size of patch. Therefore, all possible combinations of seven patches had to be examined
  • Duplicate arises for two reasons: the ignorance of permutation of the raw of five triangles and the choice of central pentagon from which five cuts start. They produce five and six times as many cap structures, respectively, although some of the latter duplicates will be removed by avoiding overlapping of lines as mentioned in the case [2] of footnote 17. It is likely that the unique cap structures will be between 1/5 and 1/30 of the total number given in Table 1
  • This observation would lead to an interesting possibility of producing a SWNT having inhomogeneous chirality. However, because of our conclusion is rather negative regarding the recurring cap growth mechanism, we refrain from discussing this point further
  • For example, the scheme of C2 addition across a CC bond of substrate followed by complete dissociation of the C2 into C1 fragments as depicted in Figs. 6.3b and 6.4 of ref. 4 is chemically unacceptable
  • Hansen , K. and Echt , O. 1997 . Phys. Rev. Lett. , 78 : 2337 C2 emission from thermally as well as photochemically excited C60 is well known, (a)
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  • Aihara , J. , Oe , S. , Yoshida , M. and Ōsawa , E. 1996 . J. Comput. Chem. , 17 : 1387 Labile nature of the central bond of a pentalene unit has been pointed out
  • Yoshida , M. and Ōsawa , E. The simplest model for the presumed first step of C2ingestion, 1,4-addition or [4+2]Diels-Alder type cycloaddition of C2 with benzene is unknown to organic chemistry. We have not succeeded in finding transition state for this reaction at the semi-empirical level [unpublished results].Computational attempts to locate transitioin state of [4+2] cycloaddition of acetylene and ethylene to a hexagonal ring of C60 with STO-3G basis set failed, but the same reaction occurred in a computer at a pentagonal ring: Chikama, A.; Fueno, H.; Fujimoto, H. J. Phys. Chem. 1995, 99, 8541
  • Ō , K and Honda , K. 1996 . Fullerene Set Technol. , 4 : 939
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  • Ueno , H. , Yoshida , M. , Slanina , Z. , Zhao , X. , Nishiyama , M. and Saito , H. J. Chem. Soc., Perkin Trans. , 2 1998 Ō E.;, 943

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