Polynitrogen/Nanoaluminum Surface Interactions
Abstract
First-principles density functional theory (DFT) calculations using the generalized gradient approximation (GGA) have been used to expand the analysis of the adsorption properties of polynitrogen and high nitrogen compounds on Al(111) and AlN(0001) surfaces. The electron-ion interaction has been described using ultrasoft (PAW) pseudopotentials in the case of Al (AlN). All calculations have been done using the PW91 generalized gradient approximation. Specifically, we have considered representative six-membered P-N-C heterocycles containing azide ligands on the C and P atoms such as C2N15P, CN18P2 and N21P3 systems. Additionally, we extended our analysis by including compounds containing the nitrogen rich CN7- anion (i.e., the energetic salts NH4+CN7-, N2H5+CN7-, and CN4H7+CN7-) and heterocyclic-based ionic systems (C2N3H4+- NO3-) for which direct optimizations and ab initio molecular dynamics simulations have been performed. Finally, the interaction properties of atomic and molecular oxygen and of other energetic species like nitromethane (CH3NO2) with AlN(0001) and AlN)1(000 surfaces have been analyzed.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 12, 2009
- Accession Number
- ADA503198
Entities
People
- Dan C. Sorescu
- Jerry A. Boatz
Organizations
- Air Force Research Laboratory