Density Functional Theory Study on Al Nanostructures
A. Goldberg, M.D. Halls, J.-J. Liang, P. Kung, I. Yarovsky
Accelrys Inc., US
Keywords: Al clusters, hydrogen storage, Density funcitonal theory
Abstract:Our study is focused on hollow and hydrogenated Al clusters utilizing Density Functional Theory (DFT). The Al12H20 cluster is of particular interest for hydrogen storage application as it has a relatively high hydrogen storage capacity. We found that Al12H12 cluster expands upon hydrogen adsorption on its surface. Due to the cluster expansion there is more surface area available for hydrogen atoms resulting in a weakly bound but nevertheless rather stable, Al12H20 cluster.