相关论文: Potential barrier of Graphene edges

We investigated the vacuum potential barriers of various graphene edges terminated with hydrogen, oxygen, hydroxyl group and ether group respectively. It is found that the exchange-correlation potential correction is significant to the edge…

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

An extraordinary low vacuum barrier height of 2.30 eV has been found on the zigzag-edge of graphene terminated with the secondary amine via the ab initio calculation. This edge structure has a flat band of edge states attached to the gamma…

We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…

The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…

Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…

We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene…

Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled…

On the basis of first principles calculations, we report energy estimated to cut a graphene sheet into nanoribbons of armchair and zigzag configurations. Our calculations show that the energy required to cut a graphene sheet into zigzag…

Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.

We investigate the functionalization of functional groups to graphene nanoribbons with zigzag and armchair edges using first principles calculations. We find that the formation energy for the configuration of the functional groups…

We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially)…

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…

Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…

Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…

First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly…

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…

We study rectangular graphene flakes using mean field states as the basis for a configuration interaction calculation, which allows us to analyze the low lying electronic excited states including electron correlations beyond the mean field…

We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the…