A theoretical study of the electronic and optical properties of the graphite intercalation compound K(NH3)4C24

Authors :: Bernasconi, Leonardo
Madden, Paul A.
Gaffney, K.J.
Szymanski, P.
Garrett-Roe, S.
Bezel, I.
Harris, C.B.
Source :: Journal of Physical Chemistry B. Dec 19, 2002, Vol. 106 Issue 50, p12916, 13 p.
Publication Year :: 2002
Abstract: The electronic properties of the ternary potassium-ammonium graphite intercalation compound K(NH3)(sub 4)C24 are studied using generalized gradient-corrected density functional theory. This results in the K 4s electron being promoted to a very diffuse state extending in the outer region of the K(NH3)4 cluster, with the electron only loosely bound to the nearly planar K(NH3)(sub 4)(super +) system.

Subjects :: Potassium compounds -- Structure
Potassium compounds -- Electric properties
Potassium compounds -- Optical properties
Clathrate compounds -- Structure
Clathrate compounds -- Electric properties
Clathrate compounds -- Optical properties
Graphite -- Structure
Graphite -- Electric properties
Graphite -- Optical properties
Chemicals, plastics and rubber industries

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