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.
authors.affiliation: State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China. lixianbin@jlu.edu.cn hbsun@jlu.edu.cn.
authors.forename: Sheng-Yi
authors.initials: SY
authors.lastname: Xie
authors.forename: Xian-Bin
authors.initials: XB
authors.lastname: Li
authors.forename: Wei Quan
authors.initials: WQ
authors.lastname: Tian
authors.forename: Nian-Ke
authors.initials: NK
authors.lastname: Chen
authors.forename: Yeliang
authors.initials: Y
authors.lastname: Wang
authors.forename: Shengbai
authors.initials: S
authors.lastname: Zhang
authors.forename: Hong-Bo
authors.initials: HB
authors.lastname: Sun