Abstract
This article deals with the theoretical investigation of hydrogen sorption on carbon nanotubular surfaces through computer simulation that is done in order to develop a sufficient explanation for hydrogen storage. Our current calculations were carried out under the certain temperature conditions, namely, T = 77 K and T = 293 K. The novelty of the current research work lies in the methods of generalization taking into consideration the effects of temperature-dependent nonadiabaticity and quantum-correlated (entangled) movement under desired temperature conditions. The investigation was examined taking into account the biradical state of a hydrogen molecule. In addition, the hydrogen architecture depends on the way of intercoordination between very unequal in length bonds in singlet and triplet hydrogen biradicals. Two orientations of hydrogen biradical are considered (parallel and perpendicular). It is found that at T = 77 K the binding energy of a hydrogen biradical is more than one at T = 293 K.
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