相关论文: The First-principles Study on the Mechanics, Optic…

We report an extensive study of the properties of carbyne using first-principles calculations. We investigate carbyne's mechanical response to tension, bending, and torsion deformations. Under tension, carbyne is about twice as stiff as the…

The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…

We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral…

The first electrical conductivity measurements of monoatomic carbon chains are reported in this study. The chains were obtained by unraveling carbon atoms from graphene ribbons while an electrical current flowed through the ribbon and,…

\textit{Ab initio} calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously…

We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…

Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…

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…

Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…

There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…

Light-element compounds hold great promise of high critical temperature superconductivity judging from the theoretical perspective. Hydrogen-rich material, benzene, is such a kind of candidate but also an organic compound. A series of…

Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs…

Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…

New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new…

Carbyne-the one-dimensional sp-hybridised allotrope of carbon-has long been predicted to exhibit unique properties, yet its synthesis remains elusive. To probe its behaviour, finite sp-carbon chains such as cumulenes and polyynes have been…

We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg…

Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…

Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…

The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…