Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface: A density functional study

Journal of Chemical Physics

Volumn 118, Issue 17, 2003, Pages 7737-7740

  Liu, Ping ^a   Rodriguez, Jose A ^a   Hou, Hua ^a   Muckerman, James T ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; CHEMICAL REACTIONS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION; TITANIUM CARBIDE;

CHEMICAL REACTIVITY; DENSITY FUNCTIONAL THEORY; PERDEW-BURKE-ERNZERHOF FUNCTIONAL;

NANOSTRUCTURED MATERIALS;

EID: 0037501490     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1570397     Document Type: Article

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