Atomic and electronic structure of single-walled BN nanotubes containing N vacancies as well as C and O substitutes of N atoms
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- 作者：Y. F. Zhukovskii ; S. Bellucci ; S. Piskunov ; L. Trinkler and B. Berzina
- 关键词：PACS 61.46.Fg Nanotubes ; 68.55.Ln Defects and impurities ; doping ; implantation ; distribution ; concentration ; etc.
- 刊名：The European Physical Journal B - Condensed Matter
- 出版年：2009
- 出版时间：February, 2009
- 年：2009
- 卷：67
- 期：4
- 页码：519-525
- 全文大小：568.0 KB
文摘
Defective single-walled BN nanotubes of armchair- and zigzag-type chiralities with uniform diameter can be simulated using a total geometry optimization for the 1D-periodic model. For calculations, we have applied the formalism of localized Gaussian-type atomic functions using the Hamiltonian containing hybrid (DFT+HF) non-local exchange-correlation functional B3PW as implemented in CRYSTAL code. Single N vacancy as well as C and O substitutes of N atom cause an appearance of the energy levels inside the BN NT band gap accompanied by relaxation of the nearest atomic spheres closest to the point defect and electronic charge redistribution around it.