相关论文: Vibrational properties of sp carbon atomic wires i…
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…
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…
Graphdiynes (GDYs) as two-dimensional carbon structures based on sp2 hybridized aromatic rings connected by sp-hybridized acetylenic linear links are gathering an increasing popularity, both for their peculiar properties and for the…
Carbon Atomic Wires (CAWs) are finite linear chains of sp-hybridized carbon atoms. Here the electrochemical reduction of CAWs in the form of polyynes (i.e. with alternated single-triple bonds) is reported. Upon applying a reducing potential…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
Recently, the novel system of linear carbon chains inside of double-walled carbon nanotubes has extended the length of $sp^1$ hybridized carbon chains from 44 to thousands of atoms [L. Shi et al., Nat. Mater. 15, 634 (2016)]. The…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
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…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
The paper presents a joint consideration of Raman spectra of sp2 amorphous carbons alongside with the nature and type of their amorphicity. The latter was attributed to the enforced fragmentation. The fragments, presented with…
We consider longitudinal nonlinear atomic vibrations in uniformly strained carbon chains with the cumulene structure ($=C=C=)_{n}$. With the aid of ab initio simulations, based on the density functional theory, we have revealed the…
We simulate the formation of $sp$ carbon chains (carbynes) by thermal decomposition of $sp^2$ carbon heated by a hot discharge plasma, by means of tight-binding molecular dynamics. We obtain and analyze the total quantity of carbynes and…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
The paper presents a cooperative consideration of Raman spectra of $^2$ amorphous carbons as well as the nature and type of their amorphicity. The latter was attributed to the amorphization of a new type named as enforced fragmentation. The…
In pyrocarbon materials, the width of the Raman D band (FWHMD) is very sensitive to low energy structural defects (e.g., disorientations of the graphene layers). The correlation between the two parameters, FWHMD and OA (as derived from…
A structurally stable carbon allotrope with plentiful topological properties is predicted by means of first-principles calculations. This novel carbon allotrope possesses the simple space group C2/m, and contains simultaneously sp, sp2 and…
We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…
Low-frequency Raman and inelastic neutron scattering of amorphous bis-phenol A polycarbonate is measured at low temperature, and compared. The vibrational density of states and light-vibration coupling coefficient are determined. The…
One-dimensional (1D) linear nanostructures comprising sp-hybridized carbon atoms, as derivatives of the prototypical allotrope known as carbyne, are predicted to possess outstanding mechanical, thermal, and electronic properties. Despite…
Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…