相关论文: Dynamics and Structural Transformations of Carbon …
Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
Based on the analysis of the data on the behavior of electric conductivity at the detonation of condensed high explosives (HEs) with the composition CHNO and the carbon mass fraction higher than 0.1, the conclusion was made of the presence…
Carbon-oxygen (CO) detonation with reactions terminating either after burning of C$^{12}$ in the leading C$^{12}$ + C$^{12}$ reaction or after burning of C$^{12}$ and O$^{16}$ to Si-group elements may occur in the low-density outer layers…
The control of the magnetization inversion dynamics is one of the main challenges driving the design of new nanostructured magnetic materials for magnetoelectronic applications. Nanoparticles with onion-like architecture offer a unique…
We have simulated 2.5$\times10^3$ s of the late evolution of a $23 \rm M_\odot$ star with full hydrodynamic behavior. We present the first simulations of a multiple-shell burning epoch, including the concurrent evolution and interaction of…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Using the density functional theory calculations, we show that the oxygen functional groups exhibit unexpected spontaneously dynamic behaviors on the interior surface of single-walled carbon nanotubes (SWCNT). Two types of dynamic oxygen…
The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for…
Nanomaterials under extreme conditions can behave in a completely different manner. High-velocity impact, for example, can produce nanoribbons without any chemical approach via carbon or boron nitride nanotubes unzipping. Although hybrid…
Self-organized three-dimensional (3D) ion Coulomb crystals in linear Paul traps naturally form concentric shells that provide a curved, atomically resolved interface for studying two-dimensional (2D) nanofriction. Building on earlier…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
The impact of nanoparticles (NPs) comprised of atoms with covalent bonding is investigated numerically and theoretically. We use recent models of covalent bonding of carbon atoms and elaborate a numerical model of amorphous carbon (a-C)…
Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, due to their tunable diameter values and large accessible surface area. They have been successfully synthesized from different…
This paper is the first one of a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNT). Produced by rolling up a graphene sheet, SWNT owe their intriguing properties to their cylindrical…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
Merging our supernova code F{\sc{ornax}} with the Box3D fast-flavor neutrino oscillation formalism, we explore the effects of fast-flavor conversion (FFC) in state-of-the-art 1D and 2D core-collapse supernova simulations. We find that after…