First Principles Calculation of the Chemisorption Properties of Nitro-Containing Molecules on the Al(111) Surface (Multiscale Simulations of High Energy Density Materials Challenge Project)

Abstract

First-principles calculations based on spin-polarized density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of nitromethane (NM), 1,1-diamino-2,2-dinitroethylene (FOX7) and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) on Al(111) surface. The calculations employ aluminum slab geometries and 3D periodic boundary conditions. Three surface models have been considered in these studies.

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Document Details

Document Type
Technical Report
Publication Date
May 17, 2002
Accession Number
ADA410776

Entities

People

  • Dan C. Sorescu
  • Donald L. Thompson
  • Jerry A. Boatz

Organizations

  • Air Force Research Laboratory

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  • Air Force Research Laboratories
  • Chemical Synthesis
  • Chemistry
  • Computational Science
  • Department Of Defense
  • Energetic Materials
  • Insensitive Explosives
  • Materials
  • Materials Laboratories
  • Materials Science
  • Military Research
  • Multiscale Simulations
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