TY - JOUR
T1 - Theoretical study of encapsulated alkali metal atoms in nanoporous channels of ITQ-4 zeolite
T2 - One-dimensional metals and inorganic electrides
AU - Li, Hong
AU - Mahanti, S. D.
N1 - Funding Information:
This research is supported by National Science Foundation through Grant No. CHE0211029 and Michigan State University. The authors would like to thank Professor J. L. Dye for the helpful discussions.
PY - 2004/11/19
Y1 - 2004/11/19
N2 - The nature of the atomic geometry and electronic ground and excited states of a series of inorganic electrides, M-ITQ-4 (M=Na, K, Rb, Cs) were investigated. It was observed that the Na atoms formed a perfect one-dimensional (1D) metal undergoing Peierls distortion and con-comitant dimerization. A far infrared excitation peak in Na at∼0.35 eV that could be ascribed to the Peierls distortion was also discussed. It was found that the organic electrides had a higher thermal stability.
AB - The nature of the atomic geometry and electronic ground and excited states of a series of inorganic electrides, M-ITQ-4 (M=Na, K, Rb, Cs) were investigated. It was observed that the Na atoms formed a perfect one-dimensional (1D) metal undergoing Peierls distortion and con-comitant dimerization. A far infrared excitation peak in Na at∼0.35 eV that could be ascribed to the Peierls distortion was also discussed. It was found that the organic electrides had a higher thermal stability.
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U2 - 10.1103/PhysRevLett.93.216406
DO - 10.1103/PhysRevLett.93.216406
M3 - Article
AN - SCOPUS:37649026546
SN - 0031-9007
VL - 93
JO - Physical review letters
JF - Physical review letters
IS - 21
M1 - 216406
ER -