Regional DFT - Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage

摘要

Nowadays, when technology has already been moved to the area of nano-devices, the description of properties at very microscopic level, within molecules, concerning interatomic interactions, had gained remarkable importance. Since these properties come to affect functionality and reliability of manufactured devices it is crucial to understand how to transfer practicality of macro-devices to nano (or subnano) level and what interferes with desirable features. The new materials for hydrogen storage devices might possibly be based on Alnanostructures. We have modeled the structures and properties of Al-clusters and characterized atomic and molecular hydrogen adsorbed on its surface. The internal framework of clusters was studied using the Regional DFT method [1] and the insights into bond strengths and surface reactivity originating from the electronic stress tensor [2,3] has been given. The stress tensors are widely used to describe internal forces of matter. In molecules, the electronic stress tensor describes distortion of the charge density which has primary significance for physical and chemical properties being displayed by the system.