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The interaction of the Si6O12 molecule over the CNTs have been investigated with density functional theory using HF and B3LYP method and 6-31G, 6-31G** and 6-311G** basis sets. We also analyze the electronic structure and charge Mulliken population for the energetically most favorable complexes. Our results indicate Si6O12 can form stable bindings with CNTs via the Oxygen. The NMR shielding tensors have been investigated. The same Study performed for Si7O14 and we found that this molecule can form stable bindings with CNTs via the Silicon site. Thus, we arrive at the prediction that the even number (Si6O6) has a different mechanism for adding to CNTs compare to add number such as Si7O14.

Adsorption of Si6O12 on CNTs in View Point of NMR Shielding Tensors and NBO Analysis: A Novel Material for Drug Delivery