Related papers: Polymeric forms of carbon in dense lithium carbide

We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics. To this aim we study a simplified pore model across a…

The presence of ordered structures such as helices in collapsed states of polymer chains is still an open question challenging physics and biology. In this work, we present a potential model for polymer chains with monomers that are not…

Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…

As the fourth most abundant element in the universe, carbon plays an important role in the physical and chemical evolution of the interstellar medium. Due to its unique property to form three different types of chemical bonds through sp^1,…

The stabilization of carbon nanotubes via the filling with inner tubes is demonstrated by probing the optical transitions in double-walled carbon nanotube bundles under hydrostatic pressure with optical spectroscopy. Double-walled carbon…

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…

Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…

Pressure can tune material's electronic properties and control its quantum state, making some systems present disconnected superconducting region as observed in iron chalcogenides and heavy fermion CeCu2Si2. For CaC6 superconductor (Tc of…

We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the nanotubes on a hexagonal lattice. These…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…

Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…

Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…

The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…

Herein, we describe new methods to produce colloidal particle chains of three stiffness regimes that can be observed on a single-particle level, that is, on the level of the monomers that make up the chain; the chains can even be observed…

Since the pioneering works of Peierls, one-dimensional materials have attracted great attention. Still, the synthesis of truly monoatomic chains remains elusive. In this study, we explore a novel path of experimental synthesis of monoatomic…

It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many…

The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…

Energy demands of modern society require efficient means of energy conversion and storage. Nanocarbons have been identified as versatile materials which combine many desirable properties, allowing them to be used in electrochemical power…

Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…

Chemisorption is one of the active research areas in carbon materials. The occurrence of the monoatomic carbon chain can be made by surrounding the double walled carbon nanotube and meanwhile worldwide efforts have been made to create the…