Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study
| العنوان: | Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study |
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| المؤلفون: | Marlies Hankel, Christoph Rohmann, Debra J. Searles, Catharine C. Fay, Cheol Park, Vesselin Yamakov |
| المصدر: | J Phys Chem C Nanomater Interfaces |
| بيانات النشر: | American Chemical Society (ACS), 2018. |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | Materials science, Binding energy, chemistry.chemical_element, 02 engineering and technology, 01 natural sciences, Article, Metal, chemistry.chemical_compound, Adsorption, Aluminium, Vacancy defect, 0103 physical sciences, Cluster (physics), Physical and Theoretical Chemistry, 010306 general physics, Boron, 021001 nanoscience & nanotechnology, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, chemistry, Boron nitride, Chemical physics, visual_art, visual_art.visual_art_medium, 0210 nano-technology |
| الوصف: | The interaction of boron nitride nanotubes (BNNTs) with Al has been investigated by means of quantum chemical calculations. Two model structures were used: a BNNT adsorbing a four atom Al(4) cluster, and a BNNT adsorbed on Al surfaces of different crystallographic orientations. The BNNTs were modeled as: (i) pristine, and (ii) having a boron (B-) or a nitrogen (N-) vacancy defect. The results indicated that the trends in binding energy for Al(4) clusters were, similar to those of the adsorption on Al surfaces, while the Al surface orientation has a limited effect. In all cases, the calculations reveal that Al binding to a BNNT was strongly enhanced at a defect site on the BNNT surface. This higher binding was accompanied by a significant distortion of the Al cluster or the Al lattice near the respective vacancy. In case of a B-vacancy, insertion of an Al atom into the defect of the BNNT lattice, was observed. The calculations suggest that in the Al/BNNT metal matrix composites, a defect-free BNNT experiences a weak binding interaction with the Al matrix and tthe commonly observed formation of AlN and AlB(2) was due to N- or B-vacancy defects within the BNNTs. |
| تدمد: | 1932-7455 1932-7447 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b88d6d6ecf62b5348e60f616da9af9a https://doi.org/10.1021/acs.jpcc.8b00774 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....8b88d6d6ecf62b5348e60f616da9af9a |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 19327455 19327447 |
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