相关论文: Polymeric forms of carbon in dense lithium carbide
We aim at combining high coercivity magnetic nanowires in a polymer matrix in a view to fabricate rare--earth free bonded magnets. In particular, our aim is to fabricate anisotropic materials by aligning the wires in the polymer matrix. We…
We make use of the previously developed formalism for a monomer ensemble and include angular dependence of the segments of the polymer chains thus described. In particular we show how to deal with stiffness when the polymer chain is…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Recent years have seen the development of several experimental systems capable of tuning local parameters of quantum Hamiltonians. Examples include ultracold atoms, trapped ions, superconducting circuits, and photonic crystals. By design,…
Raman spectroscopy has been the most extensively employed method to study carbon nanotubes at high pressures. This review covers reversible pressure-induced changes of the lattice dynamics and structure of single- and multi-wall carbon…
Since the advent of atom laser-cooling, trapping or cooling natural molecules has been a long standing and challenging goal. Here, we demonstrate a method for laser-trapping molecules that is radically novel in its configuration, in its…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D carbon allotrope, DOTT-Carbon, characterized by its…
We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…
Matter under high pressure often exhibits attractive properties, which, unfortunately, are typically irretrievable when released to ambient conditions. Intuitively, nanostructure engineering might provide a promising route to contain…
We review five years of experimental and theoretical attempts (2020-2025) to enhance the superconducting critical temperature ($\textit{T$_c$}$) of hydrogen-rich compounds by alloying binary superhydrides with additional elements. Despite…
We describe one-dimensional photonic crystals that support a guided mode suitable for atom trapping within a unit cell, as well as a second probe mode with strong atom-photon interactions. A new hybrid trap is analyzed that combines optical…
We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd2Mo3N, Ni2Mo3C0.52N0.48, Co3Mo3C0.62N0.38, and Fe3Mo3C. We have found that they remain stable in their ambient-pressure cubic phase at least up…
We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters we…
Motivated by recent in situ studies of carbon nanotube growth from large transition-metal nanoparticles, we study various alpha-iron (ferrite) facets at different carbon concentrations using ab initio methods. The studied (110), (100) and…