Abstract
Electronic structure calculations within density-functional theory have been carried out in a class of novel inorganic electrides -ITQ-4 zeolite (, K, Rb, Cs) to understand the competing effects of guest-guest () and guest-host (-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 that can be ascribed to the Peierls distortion.
- Received 8 June 2004
DOI:https://doi.org/10.1103/PhysRevLett.93.216406
©2004 American Physical Society