Ab initio study on the size and chirality effects on the encapsulation of tetrafluorotetracyano-p-quinodimethane inside carbon nanotubes

Journal of Physical Chemistry C

Volumn 115, Issue 13, 2011, Pages 5280-5285

  Pan, Hui ^a   Zhang, Yong Wei ^a   Shenoy, Vivek B ^b   Gao, Huajian ^b  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

^b Brown University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ARM-CHAIR NANOTUBES; ENERGETIC PROPERTIES; F4-TCNQ; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; IMPURITY BANDS; P-TYPE; PARALLEL ORIENTATION; PERPENDICULAR ORIENTATION; STABLE ENCAPSULATION; ZIG-ZAG NANOTUBES;

CALCULATIONS; CARBON NANOTUBES; CHIRALITY; ELECTRONIC STRUCTURE; ENANTIOMERS; ENCAPSULATION; MOLECULES; STEREOCHEMISTRY;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 79953680205     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109566x     Document Type: Article

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