Related papers: A Computational Study On the Mechanical Properties…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of $5-8-5$ carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
We report the mechanical properties of different two-dimensional carbon heterojunctions (HJs) made from graphene and various stable graphene allotropes, including {\alpha}-, {\beta}-, {\gamma}- and 6612-graphyne (GY), and graphdiyne (GDY).…
Phagraphene (PhaG) is a quasi-planar 2D structure composed of $5-6-7$ ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD)…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
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…
In this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida-graphene is a new 2D all-sp2 carbon allotrope composed of…
Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…
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…
Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp$^2$-hybridized carbon atoms. First-principles calculations…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
Novel cubic allotrope yne-C$_{16}$ with sp$^3$/sp$^1$ carbon hybridizations is devised based on crystal chemistry and computations of the ground structure and the energy-dependent quantities within the quantum density functional theory DFT.…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
In past decades, the ever-expanding library of 2D carbon allotropes has yielded a broad range of exotic properties for the future carbon-based electronics. However, the known allotropes are all intrinsic nonmagnetic due to the paired…
In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory…
Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (~80% of this bond type) doped by sp2…
In a recent Letter, Fujii et. al. [Phys. Rev. Lett. 125, 016001] predicted a new carbon allotrope, pentadiamond, with remarkable mechanical properties: elastic moduli comparable or larger than diamond, and negative Poisson's ratio $\mu$ =…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…