Sample records for CRISTAUX IONIQUES (ionic crystals)

Sample records 1 - 3 shown.


Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

Sokol, AA; Bromley, ST; French, SA; Catlow, CRA; Sherwood, P

We present a hybrid quantum mechanical/molecular mechanical technique recently developed and implemented in the computational chemistry software environment, ChemShell, aimed at the study of reactions at the surfaces of ionic solids including reconstructed polar surfaces and interfaces. The method f...

DRIVER (French)


Defect structures in silver chloride

Wilson, DJ; Sokol, AA; French, SA; Catlow, CRA

We report a study of the atomic and electronic structure, along with spin densities and energetics, of the primary intrinsic defects in silver chloride in their neutral and charged forms. We have correctly predicted the dominance of the cation Frenkel defect. In agreement with recent studies we have...

DRIVER (French)


Computational studies of intrinsic defects in silver chloride

Wilson, DJ; French, SA; Catlow, CRA

We report a new Density Functional Theory study of the geometries, energies and mobilities of bulk defects in AgCl. A full survey of theoretical parameters has been performed to check the reliability of density-functional methods for calculations on the silver halides. We then calculate both Frenkel...

DRIVER (French)