Abstract：
:Here, a method is described for easily building three-carbon nanotube junctions. It allows the geometry to be found and bond connectivity of C(3) symmetric nanotube junctions to be established. Such junctions may present a variable degree of pyramidalization and are composed of three identical carbon nanotubes with arbitrary chirality. From the indices of the target nanotube, applying the formulas of strip algebra, the possible positions of the six defects (heptagonal rings) needed can be found. Given the multiple possibilities that arise for a specific pair of indices, the relation between the macroscopic geometry (interbranch angles, junction size, and pyramidalization) and each specific solution is found. To automate the construction of these structures, we implemented this algorithm with CoNTub software, version 2.0, which is available at ( http://www.ugr.es/local/gmdm/contub2 ). In addition, a classification of three-nanotube junctions, 3TJ, in seven types based on the location of defects has been proposed, i.e. 3TJ(0:0:6), 3TJ(0:1:5), 3TJ(0:2:4), 3TJ(0:3:3), 3TJ(1:1:4), 3TJ(1:2:3), and 3TJ(2:2:2) types.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Melchor S,Martin-Martinez FJ,Dobado JAdoi
10.1021/ci200056psubject
Has Abstractpub_date
2011-06-27 00:00:00pages
1492-505issue
6eissn
1549-9596issn
1549-960Xjournal_volume
51pub_type
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