科研之友
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摘要
Based upon density functional theory, we investigate the influence of oxygen dopant atoms that make a boroxol ring on the electrostatic properties of a zigzag (10, 0) boron nitride nanotube in which three of the nitrogen atoms are replaced by oxygen dopant atoms. The electric field gradient (EFG) tensors at the sites of (11)B and (14)N nuclei were calculated and converted to quadrupole coupling constants (C(Q)) in the two models of a perfect and a boroxol ring O-doped (10, 0) single-walled boron nitride nanotube (BNNT). Our calculations showed that the C(Q) values of the boron and nitrogen nuclei along the length of a perfect BNNT are divided into layers. Among the layers the mouth layers have the largest C(Q) magnitudes. In the doped model, in addition to the mouth layers, the C(Q) values of those nitrogen nuclei which directly bond to the boroxol ring are increased. However, the C(Q) values of the boron nuclei that make the boroxol ring and directly bond to the boroxol ring are decreased.
- 出版日期2009-6
