Related papers: Site dependent hydrogenation in Graphynes: A Fully…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…
Two-mode valence electron configuration of carbon atoms lays the foundation of the unique two-mode amorphous state of the monoatomic carbon solid. From the fundamentals of solid-state physics, sp$^3$ and sp$^2$ amorphous carbons are two…
Insulating, atomically flat transition metal dichalcogenides (TMDs) like WSe2 are ideal substrates for probing intrinsic graphene properties. Conventionally, their influence on graphene's band structure is assumed negligible, particularly…
First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Carbon allotropes such as diamond, nano-tube, Fullerene, and Graphene, have unique lattice symmetries of crystal lattice, but these are topologically trivial. We have proposed a topologically-nontrivial allotrope, named Hopfene, which has…
Associative polymers (APs) with reversible, specific interactions between ``sticker'' sites exhibit a phase behavior that depends on a delicate balance between distinct contributions controlling the binding. For highly-bonded systems, it is…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…
In a recent theoretical study, a new 2D carbon allotrope called pentagraphyne (PG-yne) was proposed. This allotrope is derived from pentagraphene by introducing acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Due to its…
Four sp3 carbon allotropes with six, eight, and 16 atoms per primitive cell have been derived using a combination of metadynamics simulations and topological scan. A chiral orthorhombic phase oC16 (C2221) was found to be harder than…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechanical properties using first-principles calculations. The…
The tight-binding model is closely associated with the modified layer-based random-phase approximation to thoroughly investigate the electron-electron interactions in sliding bilayer graphene. The Coulomb interactions and intralayer and…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
The novel graphene allotropes $\alpha$-, $\beta$-, and $\gamma$-graphyne derive from graphene by insertion of acetylenic groups. The three graphynes are the only members of the graphyne family with the same hexagonal symmetry as graphene…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
We study the electronic structure and topological properties of monolayer and ABC-stacked multilayer of graphyne-$N$, which are a family of planar carbon sheets consisting of $sp$ and $sp_2$-bonding. By using the density-functional theory…