Investigation on adsorption of Ar and N2 on α-Al2O3(0001) surface from first-principles calculations
Yuanchun Huang, Kuang-Ye Zhao, Yu Liu, Xie-Yi Zhang, Huayue Du, Xianwei Ren
Topics & Concepts
AdsorptionAtomic orbitalCovalent bondAluminiumMaterials scienceNatural bond orbitalChemistryCharge densityChemical physicsDensity functional theoryPhysical chemistryComputational chemistryElectronMetallurgyOrganic chemistryQuantum mechanicsPhysicsBauxite Residue and UtilizationAdvanced ceramic materials synthesisAluminum Alloys Composites Properties