A novel two-dimensional MgB6 crystal: Metal-layer stabilized boron kagome lattice

Sheng Yi Xie; Xian Bin Li; Wei Quan Tian; Nian Ke Chen; Yeliang Wang; Shengbai Zhang; Hong Bo Sun

doi:10.1039/c4cp03728f

A novel two-dimensional MgB₆ crystal: Metal-layer stabilized boron kagome lattice

Sheng Yi Xie, Xian Bin Li^*, Wei Quan Tian, Nian Ke Chen, Yeliang Wang, Shengbai Zhang, Hong Bo Sun

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

42 Citations (Scopus)

Abstract

Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB₆ crystal, in which two boron kagome layers sandwich a triangular magnesium layer. The two-dimensional lattice is metallic with several bands across the Fermi level, and among them a Dirac point appears at the K point of the first Brillouin zone. This metal-stabilized boron kagome system displays electron-phonon coupling, with a superconductivity critical transition temperature of 4.7 K, and thus it is another possible superconducting Mg-B compound besides MgB₂. Furthermore, the proposed 2D MgB₆ can also be used for hydrogen storage after decoration with Ca. Up to five H₂ molecules can be attracted by one Ca with an average binding energy of 0.225 eV. The unique properties of 2D MgB₆ will spur broad interest in nanoscience and technology.

Original language	English
Pages (from-to)	1093-1098
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	17
Issue number	2
DOIs	https://doi.org/10.1039/c4cp03728f
Publication status	Published - 14 Jan 2015
Externally published	Yes

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title = "A novel two-dimensional MgB6 crystal: Metal-layer stabilized boron kagome lattice",

abstract = "Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer. The two-dimensional lattice is metallic with several bands across the Fermi level, and among them a Dirac point appears at the K point of the first Brillouin zone. This metal-stabilized boron kagome system displays electron-phonon coupling, with a superconductivity critical transition temperature of 4.7 K, and thus it is another possible superconducting Mg-B compound besides MgB2. Furthermore, the proposed 2D MgB6 can also be used for hydrogen storage after decoration with Ca. Up to five H2 molecules can be attracted by one Ca with an average binding energy of 0.225 eV. The unique properties of 2D MgB6 will spur broad interest in nanoscience and technology.",

author = "Xie, {Sheng Yi} and Li, {Xian Bin} and Tian, {Wei Quan} and Chen, {Nian Ke} and Yeliang Wang and Shengbai Zhang and Sun, {Hong Bo}",

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AU - Xie, Sheng Yi

AU - Li, Xian Bin

AU - Tian, Wei Quan

AU - Chen, Nian Ke

AU - Wang, Yeliang

AU - Zhang, Shengbai

AU - Sun, Hong Bo

PY - 2015/1/14

Y1 - 2015/1/14

N2 - Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer. The two-dimensional lattice is metallic with several bands across the Fermi level, and among them a Dirac point appears at the K point of the first Brillouin zone. This metal-stabilized boron kagome system displays electron-phonon coupling, with a superconductivity critical transition temperature of 4.7 K, and thus it is another possible superconducting Mg-B compound besides MgB2. Furthermore, the proposed 2D MgB6 can also be used for hydrogen storage after decoration with Ca. Up to five H2 molecules can be attracted by one Ca with an average binding energy of 0.225 eV. The unique properties of 2D MgB6 will spur broad interest in nanoscience and technology.

AB - Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer. The two-dimensional lattice is metallic with several bands across the Fermi level, and among them a Dirac point appears at the K point of the first Brillouin zone. This metal-stabilized boron kagome system displays electron-phonon coupling, with a superconductivity critical transition temperature of 4.7 K, and thus it is another possible superconducting Mg-B compound besides MgB2. Furthermore, the proposed 2D MgB6 can also be used for hydrogen storage after decoration with Ca. Up to five H2 molecules can be attracted by one Ca with an average binding energy of 0.225 eV. The unique properties of 2D MgB6 will spur broad interest in nanoscience and technology.

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A novel two-dimensional MgB₆ crystal: Metal-layer stabilized boron kagome lattice

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