Abstract

Maryam Derakhshandeh

DOI : http://dx.doi.org/10.13005/ojc/310305

B3LYP/6-31G/6-31G/6-31G*/6-311G* density functional theory (DFT) calculations have performed for the structure and stability of three wall carbon nano tubes (TWCNTs). In this work, it was calculated the geometrical structure, and stability to predict NMR and thermodynamics parameters. A mixing of SWBNNTs @ DWCNTs has been modeled and calculated for the suitable structures to storage the H2 molecules. We have found these kinds of nano-structures are useful for maximum storages of H2 molecule compare to other SWCNTs.

storages of H2 molecule; Density functional theory (DFT); Ab-initio calculation; Thermodynamic parameters

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