First-principles prediction of two-dimensional copper borides

Weng, Xiao-Ji; He, Xin-Ling; Hou, Jingyu; Hao, Chun-Mei; Dong, Xiao; Gao, Guoying; Tian, Yongjun; Xu, Bo; Zhou, Xiang-Feng

doi:10.1103/physrevmaterials.4.074010

Cited by 13 publications

(10 citation statements)

References 46 publications

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“…Note that our newly constructed CuB monolayer inspired by the ppB containing Cu 6 B 2 H 6 molecule is the same Cu-B monolayer as recently predicted by Jia et al, and our ELF analysis also agrees well with their finding [49] .…”

Section: Geometric Structure Of the Cub Monolayersupporting

confidence: 91%

“…We first evaluated the thermodynamic stability (by computing its cohesive energy) and kinetic stability (by examining its phonon dispersion along the high-symmetry lines in the first Brillouin zone). The obtained results are essentially the same as those reported by Jia et al [49] ; thus, they are not discussed here.…”

Section: Stability Of the Cub Monolayersupporting

confidence: 86%

“…These findings suggest that copper and boron platforms together might trigger novel topology and properties. In this respect, Jia et al theoretically predicted that the CuB monolayer with planar hypercoordinate boron/copper is the lowest-energy configuration in the 2D space, and this metallic monolayer is a promising electrocatalyst for CO reduction to ethanol [49] . Zhou et al investigated 2D copper borides by ab initio evolutionary searches [50] , discovered three new metastable monolayer structures (Cu 7 B 15 , CuB 3 , and CuB 6 ), and found the CuB monolayer as predicted by Jia et al in the potential energy surface [49] .…”

Section: Introductionmentioning

confidence: 99%

“…In this respect, Jia et al theoretically predicted that the CuB monolayer with planar hypercoordinate boron/copper is the lowest-energy configuration in the 2D space, and this metallic monolayer is a promising electrocatalyst for CO reduction to ethanol [49] . Zhou et al investigated 2D copper borides by ab initio evolutionary searches [50] , discovered three new metastable monolayer structures (Cu 7 B 15 , CuB 3 , and CuB 6 ), and found the CuB monolayer as predicted by Jia et al in the potential energy surface [49] . Excitingly, Zhou's group experimentally synthesized the C 8 B 14 monolayer on the Cu(111) surface under an ultrahigh vacuum and revealed that the charge transfer between Cu and B atoms plays an important role in stabilizing the 2D monolayer [51] .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity

Tu¹,

Gu²,

Lu³

et al. 2022

J Mater Inf

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To achieve specific applications, it is always desirable to design new materials with peculiar topological properties. Herein, based on a D2h B2Cu6H6 molecule with the unique chemical bonding of planar pentacoordinate boron (ppB) as a building block, we constructed an infinite CuB monolayer by linking B2Cu6 subunits in an orthorhombic lattice. The planarity of the CuB sheet is attributed to the multicenter bonds and electron donation-back donation, as revealed by chemical bonding analysis. As a global minimum confirmed by the particle swarm optimization method, the CuB monolayer is expected to be highly stable, as indicated by its rather high cohesive energy, absence of soft phonon modes, and good resistance to high temperature, and thus is highly feasible for experimental realization. Remarkably, this CuB monolayer is metallic and predicted to be superconducting with an estimated critical temperature (Tc) of 4.6 K, and the critical temperature could be further enhanced by tensile strains (to 21 K at atmospheric pressure).

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Section: Geometric Structure Of the Cub Monolayersupporting

confidence: 91%

Section: Stability Of the Cub Monolayersupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity

Tu¹,

Gu²,

Lu³

et al. 2022

J Mater Inf

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show abstract

“…E j (X n Y m ) is the total energy of X n Y m in the configuration j with n + m = 16. Several definitions for the formation energy have been used to study the 2D materials: the total energy of the mixed phase is subtracted by the sum of the total energy of atoms [28], 3D structures [6], or 2D structures [8,29]. The Eq.…”

Section: Computational Details a First-principles Calculationsmentioning

confidence: 99%

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Ono¹

2022

Preprint

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The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization framework combined with the density-functional theory approach to determine the stable configuration of atomic species on a hexagonal plane. We show that the optimized structure of 2D Cu-Au exhibits the hexagonal lattice of a hexagonal ring of Cu atoms containing one Au atom, where the number of the Cu atoms is larger than that of the Au atoms in the unit cell, which is difficult to speculate from the atomic distribution of CuAu in the L10 structure. We also show that 2D Cu-X with X = Be, Zn, and Pd have hexagonal or elongated rings containing different atoms in the unit cell. Based on the binary Lennard-Jones model, we propose that such structures can appear for weakly-bonded systems located in between the phase-separated and strongly-bonded systems with the interatomic interaction energy between different species.

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Synthesis of Metalloborophene Nanoribbons on Cu(110)

Weng,

Zhu,

et al. 2024

Adv Funct Materials

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Metalloborophene, characterized by the presence of metal‐centered boron wheels denoted as M©Bn, has garnered considerable attention in recent years due to its versatile properties and potential applications in fields such as electronics, spintronics, and catalysis. However, the experimental verification of metalloborophene is challenging, mainly due to the unconventional 2D boron networks. In this study, scanning tunneling microscopy, X‐ray photoelectron spectroscopy, low energy electron diffraction, and first‐principles calculations are employed to unveil Cu©B8 metalloborophene nanoribbons formed via spontaneous alloying after the deposition of boron on a heated Cu(110) substrate under ultrahigh vacuum condition. The thermodynamically preferred precursor, the anchoring of boron network to metal atoms, and anisotropic lattice mismatch are identified as pivotal factors in the formation of these metalloborophene nanoribbons. This discovery expands the repertoire of 2D materials and offers a potential pathway for the synthesis of other metalloborophenes.

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First-principles prediction of two-dimensional copper borides

Cited by 13 publications

References 46 publications

CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity

CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Synthesis of Metalloborophene Nanoribbons on Cu(110)

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