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Revista mexicana de física

Print version ISSN 0035-001X


PACHECO-SANCHEZ, J.H.; ZARAGOZA-RIVERA, I.P.  and  BRAVO-ORTEGA, A.. Interaction of small carbon molecules and zinc dichloride: DFT study. Rev. mex. fis. [online]. 2017, vol.63, n.1, pp.97-110. ISSN 0035-001X.

The interaction between carbon molecules and zinc dichloride molecules (ZnCl2 - zinc salt) comes to be evident by means of small molecular systems of six-carbon (linear or rings) and zinc salt. The interaction is evident through the potential energy surface (PES) of the interacting system at the ground state, starting with a molecular geometry optimization of the energy in order to get equilibrium energy of potential energy surfaces PES. This is one way to start understanding of the porous form of an adsorbent material known as activated carbon. We recognize six-carbon fragments as amorphous activated carbon after geometry optimization with zinc dichloride, which appear in several planar and non-planar forms. An adsorbent material of pollution known as activated carbon can be obtained when carbon molecules are exposed to zinc salt (ZnCl2) molecules. Some cases of the morphology of these systems are accomplished at the density functional theory level (DFT) using GGA-PW91 for exchange and correlation with dnd basis functions.

Keywords : Potential energy surface; molecular systems; geometry optimization; density functional theory.

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