DFT study of structure and binding energies of Fe-corannulene complex

Journal of Physical Chemistry A

Volumn 109, Issue 41, 2005, Pages 9220-9225

  Kandalam, Anil K ^a   Rao, B K ^a   Jena, P ^a  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); FE ATOMS; FE-CORANNULENE COMPLEXES; GROUND-STATE GEOMETRIES;

BINDING ENERGY; COMPLEXATION; DISSOCIATION; ELECTROSTATICS; GROUND STATE; IONIZATION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

IRON COMPOUNDS;

CORANNULENE; IRON; POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY;

ELECTROSTATICS; IRON; MOLECULAR STRUCTURE; POLYCYCLIC HYDROCARBONS, AROMATIC;

EID: 27544445309     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052635w     Document Type: Article

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