First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the a-Al 2O 3(0001) Surface

Journal of Physical Chemistry B

Volumn 109, Issue 4, 2005, Pages 1451-1463

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

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b AIR FORCE RESEARCH LABORATORY   (United States)

^c UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ISOCYANATE; NITROMETHANE; ROOM TEMPERATURE (RT); TAUTOMERS;

ADSORPTION; ALUMINA; BINDING ENERGY; BOUNDARY CONDITIONS; DECOMPOSITION; DISSOCIATION; ETHYLENE; MOLECULAR ORIENTATION; PROBABILITY DENSITY FUNCTION; SURFACE REACTIONS;

METHANE;

1,1 DIAMINO 2,2 DINITROETHYLENE; 1,1-DIAMINO-2,2-DINITROETHYLENE; ALUMINUM OXIDE; DRUG DERIVATIVE; ETHYLENE DERIVATIVE; METHANE; NITRO DERIVATIVE; NITROALKANE; NITROMETHANE;

ADSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRICITY; SURFACE PROPERTY;

ADSORPTION; ALUMINUM OXIDE; ELECTROSTATICS; ETHYLENES; METHANE; MODELS, CHEMICAL; NITRO COMPOUNDS; NITROPARAFFINS; SURFACE PROPERTIES;

EID: 13444251068     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046193k     Document Type: Article

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