Abstract:The method of increments is applied to investigate the adsorption of a single water molecule inside and outside armchair carbon nanotubes with different curvature using density-fitting local coupled cluster with single and double excitations and perturbative triples treatment (DF-LCCSD(T)). The correlation contribution to the adsorption energy is expanded in terms of localized orbitals of both the water molecule and the nanotube. Results of this investigation show that the simultaneous correlation of groups of… Show more
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