相关论文: Carbon chains grown perpendicularly on graphene
Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings.…
The hexagonal structure of graphene gives rise to the property of gas impermeability, motivating its investigation for a new application: protection of semiconductor photocathodes in electron accelerators. These materials are extremely…
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…
Recent fluorescence spectroscopy experiments on single wall carbon nanotubes reveal substantial deviations of observed absorption and emission energies from predictions of noninteracting models of the electronic structure. Nonetheless, the…
The method for production of atomic chains by heating of graphene nanoribbons (GNRs) is proposed and studied by molecular dynamics simulations. The Brenner potential is revised to adequately describe formation of atomic chains, edges and…
Growth on transition metal substrates is becoming a method of choice to prepare large-area graphene foils. In the case of nickel, where carbon has a significant solubility, such a growth process includes at least two elementary steps: (1)…
A graphyne (GY) family composed of the triple (sp) and double (sp2) bonds-hybridized carbon atoms is a promising allotrope of carbon for the development of nanoscale electronic devices. Unlike graphene, the GY family containing carbon sp…
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…
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…
Understanding the atomistic mechanism in graphene growth is crucial for controlling the number of layers or domain sizes to meet practical needs. In this work, focusing on the growth of graphene by chemical vapor deposition on copper…
We present a new and general mechanism for inter-conversion of carbon structures via a catalytic exchange process, which operates under conditions of Frenkel pair generation. The mechanism typically lowers reaction barriers by a factor of…
The advent of on-surface chemistry under vacuum has vastly increased our capabilities to synthesize carbon-nanomaterials with atomic precision. Among the types of target structures that have been synthesized by these means, graphene…
As the fourth most abundant element in the universe, carbon plays an important role in the physical and chemical evolution of the interstellar medium. Due to its unique property to form three different types of chemical bonds through sp^1,…
Graphene, the two-dimensional form of carbon presents outstanding electronic and transport properties. This gives hope for the development of applications in nanoelectronics. However, for industrial purpose, graphene has to be supported by…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
Carbon fibres (CF) represent a significant volume fraction of modern structural airframes. Embedded into polymer matrices, they provide significant strength and stiffness gains over unit weight as compared to other competing structural…
The unique topology and exceptional properties of carbon nanoscrolls (CNSs) have inspired unconventional nano-device concepts, yet the fabrication of CNSs remains rather challenging. Using molecular dynamics simulations, we demonstrate the…
We consider geometric constraints for the addition of carbon atoms to the rim of a growing nanotube. The growth of a tube proceeds through the conversion of dangling bonds from armchair to zigzag and vice versa. We find that the growth rate…
The successful application of titanium oxide-graphene hybrids in the fields of photocatalysis, photovoltaics and photodetection strongly depends on the interfacial contact between both materials. The need to provide a good coupling between…