Nature of the conduction states in the metallic molecular crystal Li(NH3)4

Abstract

The results of first-principles electronic structure calculations are reported for the molecule Li(NH3)4 and the metallic molecular crystal of the same composition. We show how spatially extended valence states of the molecules combine to yield a conduction band in the crystal. The electronic density associated with conduction states percolates along winding channels; the H atoms appear to play a key role in allowing the conduction electrons to screen the molecular framework. © 1994 The American Physical Society.