Properties of carbon nanotubes: An ab initio study using large gaussian basis sets and various DFT functionals

Journal of Physical Chemistry C

Volumn 115, Issue 18, 2011, Pages 8876-8885

  Demichelis, Raffaella ^a   Noël, Yves ^b   Darco, Philippe ^b   Rérat, Michel ^c   Zicovich Wilson, Claudio M ^d   Dovesi, Roberto ^e  

^a CURTIN UNIVERSITY   (Australia)

^b Sorbonne Universités   (France)

^c UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^d UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

^e UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; BAND GAPS; BASIS SETS; COMPUTATIONAL SCHEMES; DFT LEVELS; ELASTIC PROPERTIES; EXPERIMENTAL DATA; FULLY-COUPLED; FUNCTIONALS; GAUSSIAN BASIS SETS; GAUSSIAN-TYPE BASIS SETS; HARTREE-FOCK; HELICAL SYMMETRY; HYBRID FUNCTIONALS; ORBITAL RELAXATION; POLARIZABILITIES; RELATIVE STABILITIES; ROLLING DIRECTION; SELF-CONSISTENT SCHEME; SUM OVER STATE; TENSOR COMPONENTS; UNIT CELLS;

ELASTICITY; GRAPHENE; QUANTUM CHEMISTRY;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 79955923585     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp110704x     Document Type: Article

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