Studies on the encapsulation of F - in single walled nanotubes of different chiralities using density functional theory calculations and car-parrinello molecular dynamics simulations

Journal of Physical Chemistry A

Volumn 116, Issue 23, 2012, Pages 5519-5528

  Ravinder, P ^a   Kumar, R Mahesh ^a   Subramanian, V ^a  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BORON-NITRIDE NANOTUBES; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CARBON ATOMS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY OF STATE; ELECTRONIC STRUCTURE CALCULATIONS; ENDOHEDRAL COMPLEXES; SINGLE WALLED NANOTUBES;

CHIRALITY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR DYNAMICS;

ENANTIOMERS;

EID: 84862285934     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp210668b     Document Type: Article

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