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Probing the Synthesis of Two-Dimensional Boron by First-Principles Computations
Yuanyue Liu, Evgeni S. Penev, Boris I. Yakobson
Boron synthesis, in theory: Although two-dimensional boron sheets have attracted considerable interest because of their theoretically predicted properties, synthesis of such sheets…
Feasibility of Lithium Storage on Graphene and Its Derivatives
Yuanyue Liu, Vasilii I. Artyukhov, Mingjie Liu +2
Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this op…
Constructing Metallic Nanoroad on MoS2 Monolayer via Hydrogenation
Yongqing Cai, Zhaoqiang Bai, Hui Pan +3
Monolayer transition metal dichalcogenides recently emerge as a new family of two-dimensional material potentially suitable for numerous applications in electronic and optoelectron…
Intrinsic Magnetism of Grain Boundaries in Two-dimensional Metal Dichalcogenides
Zhuhua Zhang, Xiaolong Zou, Vincent H. Crespi +1
Grain boundaries (GBs) are structural imperfections that typically degrade the performance of materials. Here we show that dislocations and GBs in two-dimensional (2D) metal dichal…
Carbyne from first principles: Chain of C atoms, a nanorod or a nanorope?
Mingjie Liu, Vasilii I. Artyukhov, Hoonkyung Lee +2
We report an extensive study of the properties of carbyne using first-principles calculations. We investigate carbyne's mechanical response to tension, bending, and torsion deforma…
Mechanically induced metal-insulator transition in carbyne
Vasilii I. Artyukhov, Mingjie Liu, Boris I. Yakobson
First-principles calculations for carbyne under strain predict that the Peierls transition from symmetric cumulene to broken-symmetry polyyne structure is enhanced as the material…