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Sc-B~24~N~24~: A New Low-Density Allotrope of BN by Xiaoyue Zhang; Zhifeng Liu; Tielei Song; Xin Cui is a Materials Science article available to read on EtoBox.

What is Sc-B~24~N~24~: A New Low-Density Allotrope of BN about?

Like atoms, nanoclusters can also serve as building blocks for new materials. Here, based on the synthesized cagelike B 24 N 24 clusters, we establish a new sp 3 -hybridized BN allotrope, termed as sc-B 24 N 24 . The geometry, stability, equation of state, mechanical properties, and electronic and optical properties of this superatomic structure are systematically investigated using firstprinciples calculations. The results reveal that sc-B 24 N 24 is energetically, dynamically, and mechanically stable. The analysis of Young's modulus and ideal strength shows that sc-B 24 N 24 is mechanically anisotropic due to the cubic symmetry. In particular, the analysis of electronic and optical properties shows that it is a semiconductor with a wide direct band gap. Remarkably, the endohedrally doped V@sc-B 24 N 24 exhibits a ferromagnetic (FM) half-metallicity ground state with 100% spin polarization. Moreover, the encapsulated V atom preserved its highly atom-like magnetic moment (5.0 μ B ). The findings obtained in this work highlight a low-density BN allotrope with basic building blocks of a hollow cage, which is favorable for doping or trapping foreign impurity atoms to obtain the desire

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Author

Xiaoyue Zhang; Zhifeng Liu; Tielei Song; Xin Cui

Publisher

American Chemical Society (ACS)

Published

2022

Language

EN

Field

Materials Science (Physical Sciences)