Ab initio study of the size-dependent effect on the covalent functionalization of single walled carbon nanotubes with hydroxyl, amine and carboxyl groups

Journal of Nanoscience and Nanotechnology

Volumn 12, Issue 11, 2012, Pages 8635-8639

  Doudou, Bessem Ben ^a   Chen, Jun ^a   Vivet, Alexandre ^a   PoÎlane, Christophe ^a  

^a UNIVERSITÉ DE CAEN   (France)

Author keywords

Carbon nanotube; Functionalization; SIESTA; Size depedent properties

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; CARBOXYL GROUPS; COOH GROUP; COVALENT FUNCTIONALIZATIONS; FUNCTIONALIZATIONS; NANOTUBE DIAMETERS; SIDEWALL FUNCTIONALIZATION; SIESTA; SIZE-DEPEDENT PROPERTIES; SIZE-DEPENDENT EFFECT;

BINDING ENERGY; ELECTRONIC STRUCTURE; ORGANIC COMPOUNDS;

CARBON NANOTUBES;

AMINE; CARBON DIOXIDE; CARBON NANOTUBE; CARBOXYL RADICAL; HYDROXYL RADICAL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; PARTICLE SIZE; SURFACE PROPERTY; ULTRASTRUCTURE;

AMINES; CARBON DIOXIDE; COMPUTER SIMULATION; HYDROXYL RADICAL; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOTUBES, CARBON; PARTICLE SIZE; SURFACE PROPERTIES;

MLCS; MLOWN;

EID: 84871909341     PISSN: 15334880     EISSN: 15334899     Source Type: Journal    
DOI: 10.1166/jnn.2012.6471     Document Type: Article

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