Exploring the surface reactivity of 3d metal endofullerenes: A density-functional theory study

Journal of Physical Chemistry A

Volumn 113, Issue 38, 2009, Pages 10299-10305

  Estrada Salas, Rubén E ^a   Valladares, Ariel A ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION METALS; A-DENSITY; BASIS SETS; DENSITY FUNCTIONALS; ENDO-FULLERENES; ENDOHEDRAL DOPING; FUKUI FUNCTIONS; FULLERENE SURFACES; FUNCTIONALIZATIONS; HOMO-LUMO GAPS; MOLECULAR ELECTROSTATIC POTENTIALS; NI ATOMS; RADICAL ATTACKS; REACTIVITY INDICES; SURFACE REACTIVITY; ZN ATOMS;

ATOMS; DOPING (ADDITIVES); FULLERENES; IONIZATION POTENTIAL; MANGANESE; MANGANESE COMPOUNDS; WAVE FUNCTIONS; ZINC;

DENSITY FUNCTIONAL THEORY;

EID: 70349244777     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9029979     Document Type: Article

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