Related papers: Structural and Thermal Stability of Graphyne and G…
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…
Compounds harboring active valence electrons, such as unconventional stoichiometric compounds of main group elements including sodium, chlorine, and carbon, have conventionally been perceived as unstable under ambient conditions, requiring…
The extremely high thermal conductivity of graphene has received great attention both in experiments and calculations. Obviously, new feature in thermal properties is of primary importance for application of graphene-based materials in…
Using first principles calculations, we studied a new class of graphdiyne nanoribbons (GDYNR) with open hexagonal rings on the edges.To avoid the effects from dangling bond, hydrogen or oxygen atoms were absorbed on the edges. There are two…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
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…
Thermal decomposition of vicinal 6H-SiC(0001) surfaces with off-angles toward the $[1\bar{1}00]$ direction results in the appearance of pairs of (0001) macroterraces and $(1\bar{1}0n)$ macrofacets covered with graphene, as follows. A…
The crystal structure of solid-state matter greatly affects its electronic properties. For example in multilayer graphene, precise knowledge of the lateral layer arrangement is crucial, since the most stable configurations, Bernal and…
Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…
Despite the recent developments in Graphene Oxide due to its importance as a host precursor of Graphene, the detailed electronic structure and its evolution during the thermal reduction remain largely unknown, hindering its potential…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
The family of graphynes, novel two-dimensional semiconductors with various and fascinating chemical and physical properties, has attracted great interest from both science and industry. Currently, the focus of graphynes is on graphdiyne, or…
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…
Graphene - a single atomic layer of graphite - is a recently-found two-dimensional form of carbon, which exhibits high crystal quality and ballistic electron transport at room temperature. Soft magnetic NiFe electrodes have been used to…
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…
We have measured the mechanical properties of few-layer graphene and graphite flakes that are suspended over circular holes. The spatial profile of the flake's spring constant is measured with an atomic force microscope. The bending…
Graphene is the two-dimensional (2d) building block for carbon allotropes of every other dimensionality. It can be stacked into 3d graphite, rolled into 1d nanotubes, or wrapped into 0d fullerenes. Its recent discovery in free state has…