Related papers: Structure- and adatom-enriched essential propertie…
A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of…
The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds,…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure)…
The electronic and magnetic properties of zigzag graphene nanoribbons with asymmetric notches along their edges are investigated by first principle density functional theory calculations. It is found that the electronic and magnetic…
A review work is done for electronic and optical properties of graphene nanoribbons in magnetic, electric, composite, and modulated fields. Effects due to the lateral confinement, curvature, stacking, non-uniform subsystems and hybrid…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Carbon-based magnetic structures promise significantly longer coherence times than traditional magnetic materials, which is of fundamental importance for spintronic applications. An elegant way of achieving carbon-based magnetic moments is…
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…
Using first-principles calculations, the effect of magnetic point defects (vacancy and adatom) is investigated in zigzag graphene nanoribbons. The structural, electronic, and spin-transport properties are studied. While pristine ribbons…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…
Using a model Hamiltonian approach including electron-electron interactions, we systematically investigate the electronic structure and magnetic properties of chiral graphene nanoribbons. We show that the presence of magnetic edge states is…