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. 2018 Jul 12;122(27):15226-15240.
doi: 10.1021/acs.jpcc.8b00774. Epub 2018 Mar 12.

Interaction of Boron Nitride Nanotubes with Aluminium: A Computational Study

Christoph Rohmann  1   2 , Vesselin I Yamakov  3 , Cheol Park  4 , Catharine Fay  4 , Marlies Hankel  1 , Debra J Searles  1   5
Affiliations

Interaction of Boron Nitride Nanotubes with Aluminium: A Computational Study

Christoph Rohmann et al. J Phys Chem C Nanomater Interfaces. .

Abstract

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 Al4 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 Al4 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 AlB2 was due to N- or B-vacancy defects within the BNNTs.

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Figures

Figure 1.
Figure 1.
Relaxed h-BN sheet with (a) B-vacancy, and (b) N-vacancy defects. For clarity, only some of the atoms around the vacancy site and from a pristine region are shown together. Here and in all other figures Bader charges are given as multiples of the electron charge and shown in the color of the atom they apply to. Distances in Å are given in black.
Figure 2.
Figure 2.
Configuration for a (7, 7) BNNT adsorbed on (100) Al surface: (a) side view; (b) top view. Al atoms that do not belong to the top surface layer are dimmed.
Figure 3.
Figure 3.
Adsorption of an Al4 cluster to a pristine h-BN sheet in top (left), and in side (right) views.
Figure 4.
Figure 4.
Adsorption of a single Al atom to a h-BN sheet at a B-vacancy in (a) top view, and (b) side view, and at a N-vacancy in (a) top view, and (b) side view.
Figure 5.
Figure 5.
Adsorption of an Al4 cluster to a h-BN sheet with a B-vacancy, showing the three possible adsorption configurations (a) B2, (b) B3-60, and (c) B3-120 in top (left), and in side (right) views.
Figure 6.
Figure 6.
Adsorption of an Al4 cluster to a h-BN sheet with a N-vacancy, showing the three possible adsorption configurations (a) N2, (b) N3-60, and (c) N3-120 in top (left), and in side (right) views.
Figure 7.
Figure 7.
Adsorption of an Al4 cluster to: (a) a zig-zag (12, 0) BNNT, and (b) to a chiral (5, 5) BNNT are shown in top (left) and in side (right) views.
Figure 8.
Figure 8.
Dependence of the Al4 cluster binding energy, ΔE, on (a) the BNNT diameter, D, and (b) on the chiral angle, ϕ, given for zig-zag and armchair BNNTs. The data for single atom Al1 adsorption is given for comparison. The lines are least square fits to the respective data points.
Figure 9.
Figure 9.
Dependence of (a) the total electron charge transfer, ΔQ, and (b) the adsorption distance, d, of an Al4 cluster or a single atom Al to a pristine BNNT of indices (m, n) as given versus the tube diameter, D. The lines are least square fits to the data points.
Figure 10.
Figure 10.
Examples of an Al4 cluster adsorbed at a B-vacancy site on a various BNNTs, showing the three possible adsorption configurations (a) B2 on a (5, 5) BNNT, (b) B3-60 on a (7, 7) BNNT, and (c) B3-120 on a (12, 0) BNNT in top views (left), and in side views (right).
Figure 11.
Figure 11.
Examples of an Al4 cluster adsorbed at an N-vacancy site on a (12, 0) BNNT, showing the three possible adsorption configurations (a) N2, (b) N3-60, and (c) N3-120 in top views (left), and in side views (right).
Figure 12.
Figure 12.
Electron density plotted as an isosurface for the adsorption of a (7, 7) BNNT on Al: (a) a pristine BNNT on (110) Al sheet - isosurface level shown at 0.074 e/Å; (b) and (c) a BNNT with a B-vacancy and an N-vacancy, respectively, on a (001) Al sheet - isosurface level shown at 0.056 e/Å. The ivory and blue spheres indicate B and N atoms, respectively. Aluminum atoms are shown in pink.
Figure 13.
Figure 13.
Atomic configurations at a B-vacancy site on a (7, 7) BNNT after adsorption on the (100), (110), and (111) Al surfaces in front, side, and top view, as indicated.
Figure 14.
Figure 14.
Close snapshots of the atomic configurations at an N-vacancy site on a (7, 7) BNNT after adsorption on the (100), (110), and (111) Al surfaces in front, side, and top view, as indicated.
See this image and copyright information in PMC

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