相关论文: Stable hydrogenated graphene edge types: Normal an…

Suspended graphene samples are observed to be gently rippled rather than being flat. In [M. Friedrich, U. Stefanelli. Graphene ground states, arXiv:1802.05049], we have checked that this nonplanarity can be rigorously described within the…

Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…

The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…

We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…

The mean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that…

We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…

We report a confocal Raman study on edges of single layer graphene. It is found that edge orientations could be identified by G mode besides D mode. We observe that G mode at edges of single layer graphene exhibits polar behaviors and…

Electronic structures of the zigzag bilayer graphite nanoribbons(Z-BGNR) with various ribbon width $N$ are studied within the tight binding approximation. Neglecting the inter-layer hopping amplitude $\gamma_4$, which is an order of…

With advanced synthetic techniques, a wide variety of well-defined graphene nano-ribbons (GNRs) can be produced with atomic precision. Hence, finding the relation between their structures and properties becomes important for the rational…

It has recently been established that two-dimensional massless graphene-like systems and three-dimensional line-node topological semimetals comprise a special class of centrosymmetric materials where edge/surface states of topological…

We explore the edge properties of rectangular graphene nanoribbons featuring two zigzag edges and two armchair edges. Although the self-consistent Hartree-Fock fields break chiral symmetry, our work demonstrates that graphene nanoribbons…

Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs), quasi one-dimensional…

Stackings in graphene have a pivotal role in properties to be discussed in the future, as seen in the recently found superconductivity of twisted bilayer graphene. Beyond bilayer graphene, the stacking order of multilayer graphene can be…

In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We start our investigation focusing on the energetic stability of BPN/G by…

In the presence of the Hubbard interaction, graphene zigzag nanoribbons have spontaneous edge magnetism with anti-parallel configuration, whose amplitude can be tuned by a transversal electric field. As the electric field increases or…

Inspired by recent progress in fabricating precisely zigzag-edged graphene nanoribbons and the observation of edge magnetism, we find that spin polarized edge modes with well-defined valley index can exist in a bulk energy gap opened by a…

Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In…

Flat bands are of significant interest due to their potential for energy confinement and their ability to enable strongly correlated physics. Incorporating topology into flatband systems further enhances flatband mode robustness against…

Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…

An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…