화학공학소재연구정보센터
Chemical Physics Letters, Vol.522, 79-82, 2012
First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes
Using density functional theory, we study physical properties of boron nitride nanotubes (BNNTs) with the substitutional carbon pair defect. We also consider the Stone-Wales (SW) rearrangement of the C-C pair defect in the BNNT. The formation energy of an SW defect of the carbon dimer is approximately 3.1 eV lower than that of the SW-transformed B-N pair in the undoped BNNT. The activation energies show that the SW defect in the C-doped BNNT may be experimentally observed with a higher probability than in the undoped BNNT. Finally, we discuss the localized states originating from the carbon pair impurities. (C) 2011 Elsevier B. V. All rights reserved.