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Register a new userInstability of two dimensional graphene: Breaking sp2 bonds with soft X-rays
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We study the stability of various kinds of graphene samples under soft X-ray irradiation. Our results show that in single layer exfoliated graphene (a closer analogue to two dimensional material), the in-plane carbon-carbon bonds are unstable under X-ray irradiation, resulting in nanocrystalline structures. As the interaction along the third dimension increases by increasing the number of graphene layers or through the interaction with the substrate (epitaxial graphene), the effect of X-ray irradiation decreases and eventually becomes negligible for graphite and epitaxial graphene. Our results demonstrate the importance of the interaction along the third dimension in stabilizing the long range in-plane carbon-carbon bonding, and suggest the possibility of using X-ray to pattern graphene nanostructures in exfoliated graphene.
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A structurally stable carbon allotrope with plentiful topological properties is predicted by means of first-principles calculations. This novel carbon allotrope possesses the simple space group C2/m, and contains simultaneously sp, sp2 and sp3 hybridized bonds in one structure, which is thus coined as carboneyane. The calculations on geometrical, vibrational, and electronic properties reveal that carboneyane, with good ductility and a much lower density 1.43 g/cm3, is a topological metal with a pair of nodal lines traversing the whole Brillouin zone, such that they can only be annihilated in a pair when symmetry is preserved. The symmetry and topological protections of the nodal lines as well as the associated surface states are discussed. By comparing its x-ray diffraction pattern with experimental results, we find that three peaks of carboneyane meet with the detonation soot. On account of the fluffy structure, carboneyane is shown to have potential applications in areas of storage, adsorption and electrode materials.
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding found in black P, may be mapped onto 2D tiling patterns that simplify categorizing of the structures. Depending on the category, we identify 2D-PC structures that can be metallic, semi-metallic with an anisotropic Dirac cone, or direct-gap semiconductors with their gap tunable by in-layer strain.
We examine the response of a soft ferromagnetic film to an in-plane applied magnetic field. Our theory, based on asymptotic analysis of the micromagnetic energy in the thin-film limit, proceeds in two steps: first we determine the magnetic charge density by solving a convex variational problem; then we construct an associated magnetization field using a robust numerical method. Experimental results show good agreement with the theory. Our analysis is consistent with prior work by van den Berg and by Bryant and Suhl, but it goes much further; in particular it applies even for large fields which penetrate the sample.
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their composition. The present study employs hybrid density functional theory and reactive molecular dynamics simulations to get insights regarding how many nitrogen atoms can be incorporated into the graphene sheet without destroying it. We conclude that (1) C:N=56:28 structure and all nitrogen-poorer structures maintain stability at 1000 K; (2) stability suffers from N-N bonds; (3) distribution of electron density heavily depends on the structural pattern in the N-doped graphene. Our calculations support experimental efforts on the production of highly N-doped graphene and tuning mechanical and optoelectronic properties of graphene.
A recent article by Sassa et al. [Phys. Rev. B 91, 045114 (2015)] reports on a soft x-ray angle-resolved photoemission study of MgB2. The analysis and/or presentation of the collected data and the corresponding calculations appear to be partially inconsistent. The aim of this comment is to provide a guide to these inconsistencies and to discuss their influence on the presented conclusions.
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