Hydrogen and fluorine binding to the sidewalls of a (10,0) carbon nanotube

The ONIOM method is used to study the addition of H and F atoms to the side of a (10,0) carbon nanotube. The entire model uses 200 carbon atoms, while the accurate section includes 24 carbon atoms. The B3LYP functional is use d for the accurate calculation of the reaction site, while the Universal Fo rce Field (UFF) is used to describe the neighboring atoms. The F atoms appe ar to favor bonding next to existing F atoms. Unlike the addition of fluori ne, the addition of two or four H atoms to a (10,0) tube is computed to be endothermic. (C) 2000 Elsevier Science B.V. All rights reserved.