title: Theoretical study of encapsulated alkali metal atoms in nanoporous channels of ITQ-4 zeolite: one-dimensional metals and inorganic electrides.
abstract: 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.
authors.affiliation: Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48823, USA.
authors.forename: Hong
authors.initials: H
authors.lastname: Li
authors.forename: S D
authors.initials: SD
authors.lastname: Mahanti