Aluminum Hydride Clusters as Hydrogen Storage Materials and their Electronic Stress Tensor Analysis

摘要

We study the chemical bonds of small Al clusters (Al_n, n=2-8) and hydrogenated Al clusters (Al_nH_m, n=1-8 and m=1,2) using electronic stress tensor. We calculate the bond order based on energy density for these clusters. We also study the electronic structure under the presence of electronic current by the electronic stress tensor for AlH_3 molecule.