相关论文: A potential superhard carbon allotrope: T5-carbon

Novel high symmetry body centered carbon allotropes: cubic C48 and tetragonal C32 are proposed with respective original ana and ukc topologies. Devised from crystal structure engineering, their ground state structures and energy derived…

Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diamond and cubic-graphite. The cubic-graphite was predicted by…

The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…

Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…

Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…

A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated…

The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…

We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed…

Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…

Original carbon allotropes C12 and C16 called superglitter and squarodiamond from relationships with literature glitter and squaroglitter respectively are shown through DFT-based geometry to be cohesive with energy dependent properties as…

Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on one hand and interlayer insertion of extra C on the other…

We present a systematic search for low-energy metastable superhard carbon allotropes by using the recently developed evolutionary metadynamics technique. It is known that cold compression of graphite produces an allotrope at 15-20 GPa. Here…

Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…

The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…

Using density functional theory calculations we show that the recently-synthesized, superhard diamond-like BC$_5$ is superconducting with a critical temperature of the same order than that of MgB$_2$. The average electron-phonon coupling is…

Nano-polycrystalline diamond (NPD) and nanotwinned diamond (NtD) were successfully synthesized in multi-anvil high pressure apparatus at high pressure and high temperature (HPHT) conditions using precursors of onion carbons. We found that…

The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…

Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used as template matrix structure for identifying original…

Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…

Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…