Abstract

Sepideh Moradi*

DOI : http://dx.doi.org/10.13005/ojc/310313

A mixing of Multi Wall (BN&C) Nano-cones have been modeled and calculated for the suitable structures to storage the Deuterium molecules. We have found these kinds of nano-structures are useful for maximum storages of D2 molecules. B3LYP/6-31G/6-31G/6-31G*/6-31+G* density functional theory (DFT) calculations have performed for the structure and stability of two, three, four and seven wall (BN&C) Nano-cones. In this work, it was calculated the geometrical structure, and stability to predict NMR and NBO parameters.

storages of D2 molecule; Density functional theory (DFT); Ab-initio calculation; Thermodynamic parameters

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