相关论文: Polymeric forms of carbon in dense lithium carbide
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
Polymer chains decorated with a fraction of monomers capable of forming reversible bonds form transient polymer networks that are important in soft and biological systems. If chains are flexible and the attractive monomers are all of the…
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
Carbon exhibits both a layered ground state structure that produces two-dimensional (2D) nanosheets and a non-layered diamond structure created under high pressure conditions. Motivated by this metastability relationship, we revisit the…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…
Spherical confinement can act either stabilizing or destabilizing on the collapsed state of a semi-flexible polymer. General free-energy arguments suggest that the order of the unconstrained collapse transition is the distinguishing factor:…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
We present a new route for the fabrication of ultrathin (~1 nm) carbon films and membranes, whose electrical behavior can be tuned from insulating to conducting. Self-assembled monolayers of biphenyls are cross-linked by electrons, detached…
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…
We report a technique which allows self-assembly of conducting nanoparticles into long continuous chains. Transport properties of such chains have been studied at low temperatures. At low bias voltages, the charges are pinned and the chain…
We report on the high-pressure synthesis of a CrS$_2$ phase in the form of single-crystalline nanorods. A structural refinement of Precession Electron Diffraction Tomography data confirms the nominal CrS$_2$ composition and unveils a…
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel…
We explore the possibility to trap polynitrogen clusters inside C60 fullerene cage, opening a new direction of developing nitrogen-rich high energy materials. We found that a maximum of 13 nitrogen atoms can be encapsulated in a C60 cage.…
We propose an experimentally viable setup for the realization of one-dimensional ultracold atom gases in a nanoscale magnetic waveguide formed by single doubly-clamped suspended carbon nanotubes. We show that all common decoherence and atom…
We study how solidification of model freely rotating polymers under athermal quasistatic compression varies with their bond angle $\theta_0$. All systems undergo two discrete, first-order-like transitions: entanglement at $\phi =…