High Coverages of Hydrogen on (10,0), (9,0) and (5,5) Carbon Nanotubes

The binding energies of H to (9,0) and (5,5) carbon nanotubes are calculated for 50 and 100% coverages using the AM1 and/or ONIOM approaches. These results are compared to our previous results for hydrogen on the outside of a (10,0) tube. The average C−H binding energies for the optimal pattern are similar for all three tubes. For the (10,0) tube, 100% hydrogen coverage, with 50% on the inside and 50% on outside of the tube, is studied. The average C−H bond energy for this configuration is significantly larger than for hydrogen only on the outside at either 50% or 100% coverage.