Disulfide and the formation of metal sulfides in the reconstruction (001) Chalcopyrite Surface: A DFT study.

Year of Publication: 2010
Source: Applied Surface Science, in press, accepted the job, available online August 20, 2010
Claudio De Oliveira Hélio Anderson Duarte Most of MedlinePlus and (001) surface of chalcopyrite has been studied using density functional plane wave calculations. The band structure and lattice parameters are optimized in good agreement with previously published results. The relaxation of S-end (001) surface led to the formation of sulfur, S22-, the reduction of Fe (III) to Fe (II). The relaxation of M-end (001) surface leads to the formation of metal sulfides and metal-metal bonds. The calculation of Fe-Fe, Cu-Fe bond length of Cu-Cu are close to typical bond lengths in the metal. Löwdin population analysis, the density of electronic states and the localization of functions have been used to understand. . .