Boundary effect on the adsorption properties of H2 on charged MgCaHb complex

In this article, the equilibrium structure, binding energy, and electronic structure for charged Mg coated C_aH_b (a = 6, b = 6; a = 14, b = 10; a = 22, b = 14; a = 24, b = 14; a = 54, b = 18) are investigated by using all electrons density‐functional calculations. The boundary effect for the adsorption property of H₂ on charged MgC_aH_b complex is investigated by using several structures based on benzene ring molecules. A method for calculating the pathways for the synthesis of MgC_aH_bⁿ⁺ is presented here, and also the kinetic stability of these charged hydrogen‐covered MgC_aH_bⁿ⁺ complexes is also discussed. We find that the Mg doped complex with appropriate charge can enhance adsorption of hydrogen molecular. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012