The microscopic structures of B-H and Al-H complexes in crystalline samples were studied by performing  ab initio  calculations which were based upon density functional theory. The bond-center configuration was found to be the most stable one for B-H, while 2 nearly-degenerate stable structures were obtained for Al-H. A detailed study of H zero-point motion was carried out because this was seen as being necessary for the understanding of the ground-state properties. The H vibrations were also investigated for both systems.

Y.Zhou, R.Luchsinger, P.F.Meier: Materials Science Forum, 1995, 196-201, 885-90