Article ID Journal Published Year Pages File Type
5424368 Surface Science 2008 9 Pages PDF
Abstract
The surfaces energies (γ) at 0 K, for relaxed and unrelaxed (01.2)R1Ca, (01.2)R1CO3, (01.2)R2Ca and (01.2)R2CO3 faces, were determined either at DFT level or by using empirical potentials. Independently of the method of calculation employed, the stability order of the relaxed faces is (01.2)R1CO3 < (01.2)R2Ca < (01.2)R2CO3 < (01.2)R1Ca. Concerning the unrelaxed faces, whose energies were evaluated by using empirical potentials only, the stability order is instead (01.2)R1Ca < (01.2)R2Ca < (01.2)R1CO3 < (01.2)R2CO3; such different ordering shows the importance of geometry relaxation in the calculation of the surface energy. The values of the relaxed surface energies are γ(01.2)R1CO3≈750, γ(01.2)R2Ca≈950, γ(01.2)R2CO3≈980 and γ(01.2)R1Ca≈1050 erg/cm2.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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