Disiline-doped boron nitride nanotubes: A computational study

• The properties of the electronic structure of the Disiline-doped boron nitride nanotubes (Disiline-BNNTs) are investigated by a density functional theory (DFT) calculation. The structural forms are firstly optimized and the CS tensors calculated. Subsequently, the chemical-shielding isotropic (CSI) and chemical shielding anisotropic (CSA) parameters are found. The shielding values of boron (B) and nitrogen (N) atoms were calculated by Gauge-Including Atomic Orbital (GIAO), Continuous Set of Gauge Transformations (CSGT) and Individual Gauges for Atoms in Molecules (IGAIM) methods, using B3LYP/6-311+G*. The B3LYP level of theory with IGAIM was the best method to evaluate the theoretical chemical shifts for studied models. The results reveal a significant effect of Disiline doping on the chemical shielding tensors at the sites of those B-11 and N-15 nuclei located in the nearest neighborhood of the Disiline-doped ring. Furthermore, the values of dipole moments and HOMO-LUMO gaps change in the Disiline-doped models in comparison with the original pristine model.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

DFT

Disiline

GIAO

chemical shielding

IGAIM

isotropic

anisotropic

NMR CHEMICAL-SHIFTS

MOLECULAR-DYNAMICS

DENSITY

FECAPENTAENE-12

BEHAVIOR

Chemistry

Inorganic & Nuclear

Chemistry

Physical

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)