Surface reactivity for chlorination on chlorinated (5,5) Armchair SWCNT: A computational approach

Journal of Physical Chemistry C

Volumn 116, Issue 42, 2012, Pages 22399-22410

  Saha, Soumen ^a   Dinadayalane, Tandabany C ^a   Murray, Jane S ^b   Leszczynska, Danuta ^a,c   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b CleVeTheoComp LLC   (United States)

^c Jackson State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON LAYERS; COMPUTATIONAL APPROACH; COVALENT BONDING; DENSITY FUNCTIONAL THEORIES (DFT); EXTERNAL SURFACES; FUKUI FUNCTIONS; LOCAL IONIZATION ENERGIES; LOCAL REACTIVITY DESCRIPTORS; LOCAL SOFTNESS; NATURAL BOND ORBITAL ANALYSIS; OPTIMIZED GEOMETRIES; REACTION ENERGY; SINGLY OCCUPIED MOLECULAR ORBITALS; SITE SELECTIVITY; SPIN DENSITIES; SURFACE REACTIVITY;

CARBON; CHEMICAL BONDS; CHLORINATION; CHLORINE; MOLECULAR ORBITALS; SINGLE-WALLED CARBON NANOTUBES (SWCN);

DENSITY FUNCTIONAL THEORY;

EID: 84867866629     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp307090t     Document Type: Article

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