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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. January 2005, Volume 4, Number 1, 59-81 |
Periodic Properties of Carbon Nanotubes Based on the Chiral Vector
Francisco Torrens
Internet Electron. J. Mol. Des. 2005, 4, 59-81
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Abstract:
An earlier publication reported a periodic table (PT) for single-wall
carbon nanotubes (SWNT). In the present study some
properties are calculated with the aim of discussing PT format.
The elementary polarizability <α> and geometric, topological
and solvation properties are computed because experimental
properties depend on the sample, since some samples: (1) contain
fullerenes, (2) consist of diameters dt of metallic-semimetallic or
semiconductor SWNTs, (3) show polydispersity between short
and large SWNTs, (4) solubility of SWNTs differ for different dt
and (5) SWNTs thinner than (5,5) are scarce. The properties of
SWNTs are related to the indices (n,m) designating the chiral
vector. SWNTs are classified in zigzag (n,0), armchair (n,n) and
chiral (n,m). The properties allow classifying SWNTs according
to (n,m). A recommended PT format is discussed. The <α>
relationship of any SWNT (n,m) is similar to that of its
neighbour (n-1,m+1). The trend is approximately repeated for
each period. Correlations between
(n2+nm+m2)1/2 and other
properties show that (n,m) are adequate indices. The nanotube
(10,10) is the favorite, presenting great kinetic stability and small <α>,
pyramidalization angle, fractal index Dcavity and solubility, and
great dt, linear density, D, density and
1-octanol/cyclohexane/chloroform-water
partition coefficients. SWNTs in some organic solvents are positively charged, while in
water-Triton X are negative, what is explained on the basis of
permittivity-electron affinity. The original software used in the
investigation is available from the author.
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