相关论文: Site dependent hydrogenation in Graphynes: A Fully…

We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including $sp^3$-bonded diamond, $sp^2$-bonded graphene, $sp$-$sp^2$ hybridized graphynes, and $sp$-bonded carbyne. The computed…

We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…

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…

We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…

A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently…

Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…

To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…

Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…

In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a $\gamma$-graphyne structure, here named $A\gamma G$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic…

We present an atomic-resolution observation and analysis of graphene constrictions and ribbons with sub-nanometer width. Graphene membranes are studied by imaging side spherical aberration-corrected transmission electron microscopy at 80…

The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…

Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…

We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…

The article discusses carbocatalysis provided with amorphous carbons. The discussion is conducted from the standpoint of the spin chemistry of graphene molecules, in the framework of which the amorphous carbocatalysts are a conglomerate of…

Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and…

In view of a formal topology, two common terms, namely, connectivity and adjacency, determine the quality of C-C bonds of sp2 nanocarbons. The feature is the most sensitive point of the inherent topology of the species so that such external…

First-principles calculations reported here illuminate the effects of the interfacial properties of $\alpha$-Al$_{2}$O$_{3}$ and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different…

We report, for the first time, a comprehensive study involving in situ Raman spectroscopy supported by quantum mechanical calculations to exactly monitor the covalent binding to graphene with unprecedented precision. As a model reaction we…

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…