1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: First-principles molecular dynamics study

Journal of Chemical Physics

Volumn 126, Issue 23, 2007, Pages

  Umezawa, Naoto ^a   Kalia, Rajiv K ^c   Nakano, Aiichiro ^c   Vashista, Priya ^c   Shimojo, Fuyuki ^b  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b KUMAMOTO UNIVERSITY   (Japan)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISORPTION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; FINITE DIFFERENCE METHOD; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

ALUMINUM ATOMS; INTERATOMIC FORCES; POTENTIAL BARRIERS; RING CLEAVAGE;

AROMATIC COMPOUNDS;

EID: 34547353666     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2200352     Document Type: Article

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