期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 942, 期 1-3, 页码 83-87出版社
ELSEVIER
DOI: 10.1016/j.theochem.2009.11.039
关键词
Density functional theory; Boron nitride nanotube; Aluminum doping; Chemical shielding
We have investigated the properties of the electronic structure of the aluminum doped (Al-doped) boron nitride nanotubes (BNNTs) by density functional theory (DFT) calculations. The structures are allowed to relax by performing all atomic optimization. Afterwards, the chemical shielding (CS) tensors are calculated for B-11, N-15. and Al-27 nuclei in the Al-doped forms and also pristine models of the (4,4) armchair and (6,0) zigzag BNNTs, The results indicated that the doping of B atom by Al atom, the properties of the electronic structure were less influenced regarding to the pristine model than the case of doping of N atom by Al atom. Furthermore, doping of N atom by Al atom yields the equivalent calculated values of the band gaps for the Al-doped forms of the armchair and zigzag models of BNNTs. (C) 2009 Elsevier B.V. All rights reserved.
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