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.
Structural change due to radial confinement when (a) 2D BR and (b) 2D PR encapsulated inside BNNTs.
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).
Spin density isosurface plots for (a) 3D distorted , (b) 2D bent rhombus , and (c) 3D distorted encapsulated inside BNNT(10,0).
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.
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.
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.
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.
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.
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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