• DFT;
  • hydrogen adsorption;
  • CaHb;
  • charge


In this article, the equilibrium structure, binding energy, and electronic structure for charged Mg coated CaHb (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 MgCaHb complex is investigated by using several structures based on benzene ring molecules. A method for calculating the pathways for the synthesis of MgCaHbn+ is presented here, and also the kinetic stability of these charged hydrogen-covered MgCaHbn+ 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