相关论文: Four superhard carbon allotropes: First-principle …
Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number…
Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a…
In our present work, five previously proposed sp$^3$ carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated by first-principles method. We find that these allotropes…
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…
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…
A novel stable carbon allotrope is predicted by using first-principles calculations. This allotrope is obtained by replacing one of the two atoms in the primitive cell of diamond with a carbon tetrahedron, thus it contains five atoms in one…
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…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
A novel carbon allotrope, hexagonal C12, is proposed from crystal chemistry and quantum density functional theory DFT calculations of ground state and physical properties. The structure exhibits corner sharing distorted tetrahedra with the…
We have investigated the structural, mechanical and electronic properties of D-carbon by ab initio calculations, a new phase of crystalline sp3 carbon (pace group D2h5, Pmma-orthorhombic). Total-energy calculations demonstrate that D-carbon…
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene…
Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
We identify by ab initio calculations a new type of three-dimensional carbon allotropes constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C$_8$ lattice. The resulting $sp+sp^3$-hybridized cubane-yne and…
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…
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…
A sp2-sp3 hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations. The structure of HSH-carbon can be regarded as a template polymerization of [1.1.1]propellane molecules in a hexagonal lattice, as well as,…
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…
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa…
Based on C8, carbon 4C, with cfc topology, two hybrid carbon allotropes generated by inserting C(sp2) and C(sp1) carbon atoms into C8 diamond-like lattice were identified and labeled ene-C10 containing C(sp2) and ene-yne-C14 containing…