Theoretical study of encapsulated alkali metal atoms in nanoporous channels of ITQ-4 zeolite: one-dimensional metals and inorganic electrides.
Electronic structure calculations within density-functional theory have been carried out in a class of novel inorganic electrides M-ITQ-4 zeolite (M = Na, K, Rb, Cs) to understand the competing effects of guest-guest (M-M) and guest-host (M-ITQ-4) interactions. We find that Na forms a nearly perfect 1D metal undergoing Peierls distortion whereas Cs couples rather strongly to the host accompanied by a large charge transfer. In addition to the guest-host high energy charge transfer excitations we find a new far infrared excitation peak in Na at approximately 0.35 eV that can be ascribed to the Peierls distortion.
Li
Hong
H
Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48823, USA.
Mahanti
S D
SD