Spindle nodal chain in three-dimensional α′ boron

Topological metals/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron structures have not been found. Herein, by means of systemat...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018-09, Vol.2 (36), p.235-2356
Main Authors: Gao, Yan, Xie, Yuee, Chen, Yuanping, Gu, Jinxing, Chen, Zhongfang
Format: Article
Language:English
Subjects:
Allotropy
Boron
Chains
Chemical bonds
Covalent bonds
First principles
Metalloids
Organic chemistry
Sheets
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Summary:Topological metals/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron structures have not been found. Herein, by means of systematic first principles computations, we discovered that a rather stable 3D boron allotrope, namely 3D-α′ boron, is a nodal-chain semimetal. In momentum space, six nodal lines and rings contact each other and form a novel spindle nodal chain. This 3D-α′ boron can be formed by stacking 2D wiggle α′ boron sheets, which are also nodal-ring semimetals. In addition, our chemical bond analysis revealed that the topological properties of the 3D and 2D boron structures are related to the π bonds between boron atoms, however, the bonding characteristics are different from those in the 2D and 3D carbon structures. A three-dimensional 3D-α′ boron is proposed and a novel spindle nodal chain is found in this material.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp03874k