A computational investigation of 11B electric field gradient and chemical shielding tensors as well as NBO analysis in the B80 fullerene

Solid State Sciences

Volumn 14, Issue 3, 2012, Pages 381-386

  Anafcheh, Maryam ^a   Ghafouri, Reza ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

B80 fullerene; DFT; Endohedral exohedral caps; NBO; NMR; NQR

Indexed keywords

ASYMMETRY PARAMETER; AXIALLY SYMMETRIC; B ATOMS; BORON ATOM; CHEMICAL SHIELDING; CHEMICAL SHIELDING TENSORS; COMPUTATIONAL INVESTIGATION; DFT; EFG TENSORS; ELECTRIC FIELD GRADIENTS; ENDOHEDRAL-EXOHEDRAL CAPS; FIRST-PRINCIPLES CALCULATION; MAGNETIC SITES; NBO; NBO ANALYSIS; NQR; QUADRUPOLE COUPLING;

ATOMS; CALCULATIONS; CHARGE TRANSFER; ELECTRIC FIELDS; ELECTRONIC PROPERTIES; FULLERENES; NUCLEAR MAGNETIC RESONANCE; SHIELDING; TENSORS;

BORON;

EID: 84857293241     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2012.01.001     Document Type: Article

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