Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5424368 | Surface Science | 2008 | 9 Pages |
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)R1CO3â750, γ(01.2)R2Caâ950, γ(01.2)R2CO3â980 and γ(01.2)R1Caâ1050 erg/cm2.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Marco Bruno, Francesco Roberto Massaro, Mauro Prencipe,