相关论文: An sp-hybridized molecular carbon allotrope, cyclo…

A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…

Molecular rings of N carbon atoms, that is, cyclo[N]carbons, or C$_N$, can be formed by tip-induced chemistry [1-7]. Because of their monocyclic geometry, cyclocarbons are fundamentally important for testing theoretical models of…

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…

Cyclocarbon molecules are critical in understanding the carbon structure formation and the nature of the interaction between carbon atoms. In cyclocarbons, light elements such as H, O and N may interplay with rings to form doped cyclocarbon…

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…

Besides graphite and diamond, the solid allotropes of carbon in sp2 and sp3 hybridization, the possible existence of a third allotrope based on the sp-carbon linear chain, the Carbyne, has stimulated researchers for a long time. The advent…

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…

Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…

The conformation space of cyclooctane, a ringlike organic molecule comprising eight carbon atoms, is a two-dimensional algebraic variety, which has been studied extensively for more than 90 years. We propose a cell structure representing…

The structure of cyclo[18]carbon (C$_{18}$), whether in its polyynic form with bond length alternation (BLA) or its cumulenic form without BLA, has long fascinated researchers, even prior to its successful synthesis. Recent studies suggest…

We demonstrate a new technique for creating unique forms of pure sp2-bonded carbon and unprecedented hetero-molecules. These new structures, which we refer to as sculpturenes, are formed by sculpting selected shapes from bilayer graphene,…

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…

Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…

Carbyne, a sp1-hybridized allotrope of carbon, is a linear carbon chain with exceptional theoretically predicted properties that surpass those of sp2-hybridized graphene and carbon nanotubes (CNTs). However, the existence of carbyne has…

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…

Monolithic structures can be built into graphene by the addition and subsequent re-arrangement of carbon atoms. To this end, ad-dimers of carbon are a particularly attractive building block because a number of emerging technologies offer…

The extreme instability and strong chemical activity of carbyne, the infinite sp1 hybridized carbon chain, are responsible for its low possibility to survive in ambient conditions. Therefore, much less has been possible to explore about…

Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…

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…

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…