DENSITY FUNCTIONAL THEORY STUDY OF SURFACE ENERGIES OF Al(001),(110)AND(111)

Surface energies of Al (001)、Al(110)、Al(111)surfaces were theoretically calculated using density functional theory and supercell approach.The results indicated that the surface energies of Al (001),(110) and (111) are 0 87 eV,1 07 eV and 0 76 eV,respectively.The results also showed that the surface energy is related to the average surface electronic density distribution.The electronic density of orbital s and p of the first two surface atomic layers redistributed.The higher the average surface electronic density is,the lower the surface energy is.The results are agreed with the existed data of both experiments and theoretical calculations.