Abstract

Zahra Barmaki^,*

DOI : http://dx.doi.org/10.13005/ojc/310353

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 Si₇O_14.

The interaction of the Si6O12; Adsorption; CNTs

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