Theoretical Study of Encapsulated Alkali Metal Atoms in Nanoporous Channels of ITQ-4 Zeolite: One-Dimensional Metals and Inorganic Electrides

Hong Li and S. D. Mahanti
Phys. Rev. Lett. 93, 216406 – Published 17 November 2004

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 (MM) 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 0.35eV that can be ascribed to the Peierls distortion.

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  • Received 8 June 2004

DOI:https://doi.org/10.1103/PhysRevLett.93.216406

©2004 American Physical Society

Authors & Affiliations

Hong Li and S. D. Mahanti

  • Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48823, USA

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Issue

Vol. 93, Iss. 21 — 19 November 2004

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