On the applicability of cluster models to study the chemical reactivity of carbon nanotubes

Journal of Computational Chemistry

Volumn 32, Issue 11, 2011, Pages 2397-2403

  Denis, Pablo A ^a,b   Iribarne, Federico ^a  

^a UNIVERSIDAD DE LA REPÚBLICA   (Uruguay)

^b Centro Interdisciplinario en Nanotecnologia y Quimica Fisica de Materiales   (Uruguay)

Author keywords

carbon nanotubes; density functional theory; dipolar cycloadditions; free radicals; graphene; periodic boundary conditions

Indexed keywords

ADDITION ENERGY; ANTIFERROMAGNETIC SOLUTIONS; CLUSTER MODELS; COMPARATIVE STUDIES; DENSITY FUNCTIONALS; DIPOLAR CYCLOADDITIONS; FINITE MODEL; METALLIC NANOTUBES; METALLIC SINGLE WALL CARBON NANOTUBES; PERIODIC BOUNDARY CONDITIONS; REACTION ENERGY; SEMI-CONDUCTING NANOTUBES; SINGLET GROUND STATE;

ANTIFERROMAGNETISM; BOUNDARY CONDITIONS; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; FREE RADICALS; GRAPHENE;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

CARBON NANOTUBE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY;

MODELS, MOLECULAR; NANOTUBES, CARBON;

EID: 79958842932     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21821     Document Type: Article

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