Related papers: Polymeric forms of carbon in dense lithium carbide
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
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…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
Two-dimensional (2D) materials have attracted considerable attention due to their unique physicochemical properties and significant potential in energy-related applications. Polymeric carbon nitrides (PCNs) with 2D stacked architecture show…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
Rigid particles pack into structures, such as sand dunes on the beach, whose overall stability is determined by the average number of contacts between particles. However, when packing spatially extended objects with flexible shapes,…
The static polarizability of cylindrical systems is shown to have a strong dependence on a uniform magnetic field applied parallel to the tube axis. This dependence is demonstrated by performing exact numerical diagonalizations of simple…
We employ molecular dynamics simulations to explore how internal flexibility affects phase transitions in soft-matter systems composed of dimers interacting via a core-softened potential with two characteristic length scales. Monomers are…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
We report the fabrication of artificial unidimensional crystals exhibiting an effective bulk second-order nonlinearity. The crystals are created by cycling atomic layer deposition of three dielectric materials such that the resulting…
Using the first-principles spin density functional approach, we have studied magnetism of a new type of all-carbon nanomaterials, i.e., the carbon nanowires inserted into the single-walled carbon nanotubes. It is found that if the 1D carbon…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
Through extensive Monte Carlo simulations, we systematically study the effect of chain stiffness on the packing ability of linear polymers composed of hard spheres in extremely confined monolayers, corresponding effectively to 2D films.…
Carbon nitride compounds have emerged recently as a prominent member of 2D materials beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C$_3$N$_4$, nitrogenated holey grahpene C$_2$N, polyaniline C$_3$N have…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
As the periodicity in crystalline materials creates the optimal condition for electronic delocalization, one might expect that in partially crystalline conjugated polymers delocalization is impeded by intergrain transport. However, for the…
Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…
Molecular nitrogen exhibits remarkable structural diversity near the polymeric transition, where multiple phases are metastable. Here, we report two new molecular phases. The first, $t\zeta$-N$_2$, is a polytype of monoclinic $C2/c$…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
Two-dimensional graphene, carbon nanotubes and graphene nanoribbons represent a novel class of low dimensional materials that could serve as building blocks for future carbon-based nanoelectronics. Although these systems share a similar…