(DATASET) (10,0) carbon nanotubes functionalized with carboxyl and hydroxyl organic groups

Starting from a (10,0) carbon nanotube, 10 000 structures where randomly generated for both functionalizations (carboxyl, -COOH, and hydroxyl, -OH) and for 5 concentrations of the surface being funcionalized (5%, 10%, 15%, 20% and 25%). Then, the entropy of all system was calculated. The structures with highest entropy on each group/percentage where selected as representative of each functionalization.

Here are the structures of functionalized (10,0) carbon nanotubes in MOL2 and XYZ formats.

These systems were used in the following publications:

M.S. Ribeiro, A.L. Pascoini, W.G. Knupp, I. Camps. Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach. Applied Surface Science 426 (2017) 781–787. DOI: 10.1016/j.apsusc.2017.07.162

W.G. Knupp, M.S. Ribeiro, M. Mir, I. Camps. Dynamics of hydroxyapatite and carbon nanotubes interaction. Applied Surface Science 495 (2019) 143493. DOI: 10.1016/j.apsusc.2019.07.235