DFT, QTAIM, and NBO study of adsorption of rare gases into and on the surface of sulfur-doped, single-wall carbon nanotubes

Journal of Physical Chemistry C

Volumn 119, Issue 12, 2015, Pages 6502-6510

  Tavakol, Hossein ^a   Shahabi, Dana ^a  

^a ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; INERT GASES; NANOTUBES; QUANTUM THEORY; SINGLE-WALLED CARBON NANOTUBES (SWCN); SULFUR;

ADSORPTION ENERGIES; ATOM IN MOLECULES; DENSITY OF STATE; ENDOTHERMIC PROCESS; INTERACTION ENERGIES; NATURAL BOND ORDERS; POPULATION ANALYSIS; REACTIVITY PARAMETERS;

DENSITY OF GASES;

EID: 84925964722     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510508y     Document Type: Article

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