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Register a new userTheoretical design of all-carbon networks with intrinsic magnetism
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To induce intrinsic magnetism in the nominally nonmagnetic carbon materials containing only $s$ and $p$ electrons is an intriguing yet challenging task. Here, based on first-principles electronic structure calculations, we propose a universal approach inspired by Ovchinnikovs rule to guide us the design of a series of imaginative magnetic all-carbon structures. The idea is to combine the differently stacked graphene layers via the acetylenic linkages (-C$equiv$C-) to obtain a class of two-dimensional (2D) and three-dimensional (3D) carbon networks. With first-principles electronic structure calculations, we confirm the effectiveness of this approach via concrete examples of double-layer ALBG-C14, triple-layer ALTG-C22, and bulk IALG-C30. We show that these materials are antiferromagnetic (AFM) semiconductors with intralayer Neel and interlayer AFM couplings. According to the above idea, our work not only provides a promising design scheme for magnetic all-carbon materials, but also can apply to other $pi$-bonding network systems.
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Triangular zigzag nanographenes, such as triangulene and its pi-extended homologues, have received widespread attention as organic nanomagnets for molecular spintronics, and may serve as building blocks for high-spin networks with long-range magnetic order - of immense fundamental and technological relevance. As a first step toward these lines, we present the on-surface synthesis and a proof-of-principle experimental study of magnetism in covalently bonded triangulene dimers. On-surface reactions of rationally-designed precursor molecules on Au(111) lead to the selective formation of triangulene dimers in which the triangulene units are either directly connected through their minority sublattice atoms, or are separated via a 1,4-phenylene spacer. The chemical structures of the dimers have been characterized by bond-resolved scanning tunneling microscopy. Scanning tunneling spectroscopy and inelastic electron tunneling spectroscopy measurements reveal collective singlet-triplet spin excitations in the dimers, demonstrating efficient inter-triangulene magnetic coupling.
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 dichalcogenides MX2 (M = Mo, W; X = S, Se) can actually improve the material by giving it a qualitatively new physical property: magnetism. The dislocations studied all have a substantial magnetic moment of ~1 Bohr magneton. In contrast, dislocations in other well-studied 2D materials are typically non-magnetic. GBs composed of pentagon-heptagon pairs interact ferromagnetically and transition from semiconductor to half-metal or metal as a function of tilt angle and/or doping level. When the tilt angle exceeds 47{deg} the structural energetics favor square-octagon pairs and the GB becomes an antiferromagnetic semiconductor. These exceptional magnetic properties arise from an interplay of dislocation-induced localized states, doping, and locally unbalanced stoichiometry. Purposeful engineering of topological GBs may be able to convert MX2 into a promising 2D magnetic semiconductor.
Based on first principles calculations, this study reveals that magnetism in otherwise non-magnetic materials can originate from the partial occupation of antibonding states. Since the antibonding wavefunctions are spatially antisymmetric, the spin wavefunctions should be symmteric according to the exchange antisymmetric principle of quantum mechanics. We demonstrate that this phenomenon can be observed in a graphitic carbon nitride material, $g$-C$_4$N$_3$, which can be experimentally synthesized and seen as a honeycomb structure with a vacancy. Three dangling bonds of N atoms pointing to the vacancy site interact with each other to form one bonding and two antibonding states. As the two antibonding states are near the Fermi level, and electrons should partially occupy the antibonding states in spin polarization, this leads to 1~$mu_B$ magnetic moment.
Using the first-principles spin density functional approach, we have studied magnetism of a new type of all-carbon nanomaterials, i.e., the carbon nanowires inserted into the single-walled carbon nanotubes. It is found that if the 1D carbon nanowire density is not too higher, the ferromagnetic ground state will be more stable than the antiferromagnetic one, which is caused by weak coupling between the 1D carbon nanowire and the single-walled carbon nanotube. Also, both dimerization of the carbon nanowire and carbon vacancy on the tube-wall are found to enhance the magnetic moment of the composite.
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists of Mossbauer measurements in Fe-C alloys with up to about 12 atomic percent C, which are interpreted in terms of two alternative models for the distribution of C atoms in the interstitial sites. The theoretical part combines an analysis of the chemical potential of C based on the quasichemical approximation to the statistical mechanics of interstitial solutions, with three-dimensional Monte Carlo simulations. The latter were performed by assuming a gas like mixture of C atoms and vacancies (Va) in the octahedral interstitial sites. The number of C-C, C-Va and Va-Va pairs calculated using Monte Carlo simulations are compared with those given by the quasichemical model. Furthermore, the relative fraction of the various Fe environments were calculated and compared with those extracted from the Mossbauer spectra. The simulations reproduce remarkably well the relative fractions obtained assuming the Fe(8)C(1-y) model for Mossbauer spectra, which includes some blocking of the nearest neighbour interstitial sites by a C atom. With the new experimental and theoretical information obtained in the present study, a critical discussion is reported of the extent to which such blocking effect is accounted for in current thermodynamic models of the Fe-C fcc phase. Abstract PACS Codes: 2.70.Uu, 76.
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