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About QM-CNT-DB "Quantum Mechanics Carbon Nanotube DataBase":
According to our recent QM results ( Org. Lett. 10(2008)1991 ), carbon nanotubes (CNTs) present a complex structuring,
being incompatible with a simplistic model where all the C-C bond lenghts are equal (i.e. 1.41 Å).
Therefore, in order to model propertly electronic an mechanical properties, the exact structure of the CNTs has to be known.
The goal of this DATABASE is to collect the results of Quantum Mechanics calculations on CNTs and related structures
(fullerenes, polyaromatic hydrocarbons PAHs, complex structures based on CNTs, etc.).
In this preliminary phase, we are building the database with 431 molecules (CNTs with molecular formula ranging from
C64H8 to C640H80) XYZ coordinates obtained with CoNTub program,
and progresively, we will update different properties obtained by means of Quantum mechanics calculations.
List of molecules available:
CNTs of (i,j) indices from (4,0) to (20,20) ended with hydrogen atoms of 8u0v length ( CoNTub xyz coordinates )
Feedback:
Please e-mail us for any comments or suggestions, or if you
want to contribute calculating some of the molecules.
How to cite QM-CNT-DB:
Cite QM-CNT-DB as follows:
"QM-CNT-DB: Quantum Mechanics Carbon Nanotube Database"
F.J. Martín-Martínez, I.Vidal, S. Melchor; J.A. Dobado. Dpto. Química Orgánica,
Universidad de Granada 2008.
Finantial Support:
QM-CNT-DB has been financed by "Junta de Andalucía - Consejeria de Innovación, Ciencia y Empresa"
Proyecto de Excelencia FQM-840
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