相关论文: Alkali-induced rich properties in graphene nanorib…

A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…

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…

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…

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 electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic structures exhibit the quasi-rigid red shifts of the…

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,…

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…

We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…

Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…

We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…

Numerical calculations have been performed to elucidate unconventional electronic transport properties in disordered nanographene ribbons with zigzag edges (zigzag ribbons). The energy band structure of zigzag ribbons has two valleys that…

The unusual electronic and optical properties of armchair and zigzag graphene nanoribbons (GNRs) subject to in-plane transverse electric and perpendicular magnetic fields have been systematically investigated. Our calculations were carried…

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…

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,…

Presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attracting properties of nanocarbon materials but it is believed that they are quite fragile states and…

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…

We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…

Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…

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…