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Novel properties of boron nitride nanotubes encapsulated with Fe, Co, and Ni nanoclusters
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10.1063/1.3381183
/content/aip/journal/jcp/132/16/10.1063/1.3381183
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3381183

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometry of (a) 1D, (b) 2D, and (c) 3D clusters [ (red), (blue), and (green)] encapsulated inside BNNT(10, 0). In case of 3D clusters inside BNNT(10,0) and forms 3D distorted structure while forms 2D BR structure.

Image of FIG. 2.
FIG. 2.

Structural change due to radial confinement when (a) 2D BR and (b) 2D PR encapsulated inside BNNTs.

Image of FIG. 3.
FIG. 3.

Total and partial density of states of (a) pure BNNT(10,0) and (b) 3D distorted . (c) 2D bent rhombus and (d) 3D distorted encapsulated inside BNNT(10,0).

Image of FIG. 4.
FIG. 4.

Spin density isosurface plots for (a) 3D distorted , (b) 2D bent rhombus , and (c) 3D distorted encapsulated inside BNNT(10,0).

Image of FIG. 5.
FIG. 5.

Interaction of with BNNT(8,0): (a) initial geometry and (b) final geometry. All bond distances are shown in Å. The inert chemical behavior is verified from the increasing distance between the cage and molecule after optimization. For both the cases O–O bond length is 1.23 Å.

Image of FIG. 6.
FIG. 6.

Low lying isomers of (a) and , (b) and , (c) and , (d) , (e) , and (f) . The relevant spin moments are mentioned along with the structure. Presented bond length distances are given in Å.

Tables

Generic image for table
Table I.

A comparative trend in the BE (eV/atom) and total magnetic moments between 1D, 2D, and 3D clusters. The bulk cohesive energy values for these metals were taken from Ref. 31.

Generic image for table
Table II.

Comparison of the interatomic distances between metal atoms, bond angle, and DA of 3D (, Co, and Ni) cluster in free (Ref. 24) and encapsulated in BNNT(10, 0) [as shown in Fig. 1(c)]; number presented in parentheses corresponds to the encaged clusters.

Generic image for table
Table III.

Optimized geometry, total magnetic moment (in ), Encapsulation Energy ( in eV), Interaction Energy ( in eV), and Binding Energy ( in eV) of 1D, 2D, and 3D clusters encapsulated in BNNT(10, 0), respectively.

Generic image for table
Table IV.

Calculated heat of formation (in eV) of reaction with encapsulated cluster (, Co, and Ni) BNNT(8,0), total magnetic moment (in ), optimized O–O bond length (in Å), and optimized average B–O bond length (in Å). O–O bond length in molecule is calculated to be 1.23 Å.

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/content/aip/journal/jcp/132/16/10.1063/1.3381183
2010-04-26
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Novel properties of boron nitride nanotubes encapsulated with Fe, Co, and Ni nanoclusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3381183
10.1063/1.3381183
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