Polynitrogen/Nanoaluminum Surface Interactions (Challenge Project C2V) (Preprint)
Abstract
First-principles density functional theory (DFT) calculations using the generalized gradient approximation (GGA) have been performed to study the adsorption of a series of all-nitrogen and high-nitrogen compounds of increasing sizes and complexity on the Al(111) surface. The calculations employ periodic slab models with 4 Al layers, ranging in size from (3x3) to (6x6) surface unit cells, and containing up to 144 Al atoms. Complementary quantum chemical calculations, utilizing DFT and second-order perturbation theory methods, of the ground state potential energy surfaces of the corresponding polynitrogen/high nitrogen species in the absence of the aluminum surface also have been performed. The initial set of studies performed in the first year of this challenge project, which focused on the adsorption and reaction properties of Nx (x=1-5), NHx (x=1-3), N2Hx (x=1-4), N3H, N3H3 and N4H4 species on Al(111), have been extended to include larger polynitrogen systems such as N6, N8, N10 and N12.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 08, 2008
- Accession Number
- ADA483678
Entities
People
- Dan C. Sorescu
- Jerry A. Boatz
Organizations
- Air Force Research Laboratory