A Method of Evaluating Crystal Lattice Sums for General Interactions with Applications to Surface and Interstitial Diffusion |
Contents
Lattice Summation Methods | 4 |
Adsorbed Ion Energy on KC1 Surface | 49 |
Frenkel Defect Energies in AgCl | 85 |
2 other sections not shown
Common terms and phrases
activation energy Ag+ ion AgCl alkali-halides approximation assumed atom binding energy bulk C1 ion calculation change in coulomb charge considered contribution convergence coordinate coulomb energy coulomb potential crystal face crystal space cubic lattice diffusion activation energies dipole moment dipole moments displaced lattice distance effect electron electron-volts evaluated evaporation Ewald expression F-center face-centered Fourier Frenkel defect individual interaction energy infinite integral interstitial ion inverse power Ion Energy ion moves ionic crystal K+ ion KC1 molecule lattice ion lattice spacing lattice sum Lennard-Jones Madelung Madelung's method minimum energy NaCl structure nearest neighbors normal noted obtained particle partition function path Phys polarizability polarization energy Q₂ repulsion energy result Riemann zeta function rigid lattice saddle point semi-infinite superficial ion surface diffusion surface plane Table three-dimensional tion total energy unit cell unity vector volts Waal's energy zero