期刊
MONATSHEFTE FUR CHEMIE
卷 140, 期 11, 页码 1275-1278出版社
SPRINGER WIEN
DOI: 10.1007/s00706-009-0195-6
关键词
Boron nitride; Nanotube; Nuclear magnetic resonance; Electronic structure; Density functional theory
Chemical shielding tensors at the sites of various (11)B and (15)N nuclei were calculated to study the electronic structure properties of carbon-doped boron nitride nanotubes. The chemical shielding tensors were converted to isotropic and anisotropic chemical shielding parameters. The results reveal the significant effect of C-doping on the chemical shielding tensors at the sites of those (11)B and (15)N nuclei located in the nearest neighborhood of the C-doped ring. The isotropic and anisotropic chemical shielding tensors of those B atoms directly bonded to C atoms reach values observed for B atoms placed at the B-mouth of the nanotube.
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