摘要
Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed, and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy（absolute value） of nanosized-crystal-grain α-Al2O3 are found to be the biggest among all the crystal grains including those of other species.
Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed, and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy（absolute value） of nanosized-crystal-grain α-Al2O3 are found to be the biggest among all the crystal grains including those of other species.
