A First-Principles Study of Lithium Hydride Clusters

Structural and electronic properties of lithium hydride (Li$_{n}$H$_{m})$ clusters in the size range n=1-9 and m $\le $ n are studied using first-principles computations. The geometric forms and their electronic characteristics are obtained within a gradient-corrected density functional framework. The results are analyzed as a function of cluster size and composition. In particular, we follow the evolution of the properties as the composition changes from metal-rich (m $<$ n) to stoichiometric (m=n). A comparison with the available experimental data is presented. Work supported by a PRIF Grant from Central Michigan University (SS) and the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, US-DOE under contract No. W-31-109-ENG-38 (JJ).