The stability, equilibrium distances and electronic properties that were associated with Ag atoms that were trapped at substitutional cationic sites were considered theoretically. The calculations supported the occurrence of a large outward relaxation around Ag0. This involved a Ag0-Cl- distance that was about 15% higher than that in the pure host lattice. It was shown that such a large relaxation played an important role in understanding the stability of Ag0. Overall, the present results did not favor the formation of a substitutional Ag0 center in the more covalent AgCl lattice.

I.Cabria, M.T.Barriuso, J.A.Aramburu, M.Moreno: Materials Science Forum, 1997, 239-241, 171-4