First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the Al(111) surface

Proceedings - 2003 User Group Conference

Volumn , Issue , 2003, Pages 16-19

  Sorescu, D C ^a   Boatz, J A ^b   Thompson, D L ^c  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b AIR FORCE RESEARCH LABORATORY   (United States)

^c OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

Aluminum; Atomic layer deposition; Combustion; Density functional theory; Laboratories; Minimization methods; Propulsion; Slabs; Solids; Space technology

Indexed keywords

ADSORPTION; ALUMINUM; ALUMINUM COATINGS; ATOMIC LAYER DEPOSITION; ATOMS; CALCULATIONS; CHEMICAL BONDS; COMBUSTION; DISSOCIATION; LABORATORIES; MOLECULES; PROPULSION; SOLIDS;

ADSORPTION MECHANISM; BONDING CONFIGURATIONS; DISSOCIATIVE CHEMISORPTION; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; MINIMIZATION METHODS; SLABS; SPACE TECHNOLOGIES;

DENSITY FUNCTIONAL THEORY;

EID: 77953211312     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1109/DODUGC.2003.1253366     Document Type: Conference Paper

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