相关论文: Metal-adsorbed graphene nanoribbons
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…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
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…
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 revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
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 adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
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,…
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,…
Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in…
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…
We systematically investigate the magnetic and electronic properties of graphene adsorbed with diluted 3d-transition and noble metal atoms using first principles calculation methods. We find that most transition metal atoms (i.e. Sc, Ti, V,…
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)…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
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 calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory. A delicate interplay between long-range interactions and local…