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

Journal of Physical Chemistry B

Volumn 107, Issue 34, 2003, Pages 8953-8964

  Sorescu, Dan C ^a,b   Boatz, Jerry A ^c   Thompson, Donald L ^d  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b University of Pittsburgh   (United States)

^c AIR FORCE RESEARCH LABORATORY   (United States)

^d OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; BONDING; CHEMISORPTION; DISSOCIATION; MOLECULAR ORIENTATION; MOLECULES; NUMERICAL METHODS; ORGANIC COMPOUNDS; OXIDATION; PROBABILITY DENSITY FUNCTION; SURFACE TREATMENT;

DIAMINODINITROETHYLENE; FIRST PRINCIPLE CALCULATIONS; NITROMETHANE; SPIN UNRESTRICTED DENSITY FUNCTIONAL THEORY;

ALUMINUM;

EID: 0043197330     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp030258m     Document Type: Article

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