相关论文: Theory, preparation, properties and catalysis appl…
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…
Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…
A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and…
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…
The layer stacking morphology in nanocarbons is paramount for achieving new properties and outperforming applications. Here, we demonstrate that graphene quantum dots (GQDs) retain crystallinity and a stacking structure from CVD graphene…
A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of…
Electronic properties of two-dimensional graphene superlattice made with partial hydrogenation were thoroughly studied via Density Functional Tight Binding approach (DFTB) which incorporates the tight-binding method into the density…
The diverse quantization phenomena in 2D condensed-matter systems, being due to a uniform perpendicular magnetic field and the geometry-created lattice symmetries, are the focuses of this book. They cover the diversified magneto-electronic…
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…
The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…
We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds…
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…
Hot-filament process was recently employed to convert, totally or partially, few-layer graphene (FLG) with Bernal stacking into crystalline sp$^3$-C sheets at low pressure. Those materials constitute new synthetic carbon nanoforms. The…
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
Graphite and diamond are two well-known allotropes of carbon with distinct physical properties due to different atomic connectivity. Graphite has a layered structure in which the honeycomb carbon sheets can easily glide, while atoms in…
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H4,4,4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and…
We present a first-principle study of the electronic and conduction properties of a few classes of nanowires constituted of guanine (G) molecules, self-assembled in different geometries. We first analyze the effect of the vertical…