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A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
A two-dimensional scandium carbide monolayer with a Sc3C10 primitive cell (Sc3C10 sheet) has been identified using first-principles density functional theory. In the Sc3C10 sheet, there is a similar basic structure to the one in the…
By employing the first-principles calculations, we investigate electronic properties of a novel carbon nanostructure called a carbon nanobud, in which a $C_{60}$ molecule covalently attaches or embeds in an armchair carbon nanotube. We find…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
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…
Cyanobacteria sequester photosynthetic enzymes into microcompartments which facilitate the conversion of carbon dioxide into sugars. Geometric similarities between these structures and self-assembling viral capsids have inspired models that…
The current paper presents the second part of the study devoted to composites formed by fullerene C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud). The formation of composites is considered from the basic points related to…
Carbon is one of the most investigated materials and shows chaotic behavior in terms of evolving structure. Synthesizing carbon materials largely depend on the deposition technique, process parameters, condition of substrate surface and…
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…
We present a new way of nano-engineering graphene using defect domains. These regions have ring structures that depart from the usual honeycomb lattice, though each carbon atom still has three nearest neighbors. A set of stable domain…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
Whereas many studies have examined stabilization of emulsions and foams in low salinity aqueous phases with nanoparticles (NPs) with and without added surfactants, interest has grown recently in much higher salinities relevant to subsurface…
The layer stacking morphology in nanocarbons is paramount for achieving new properties and outperforming applications. Here, we demonstrate that graphene quantum dots (GQDs) retain crystallinity and a stacking structure from CVD graphene…
We investigate the growth of the recently demonstrated composite material composed of vertically aligned carbon nanotubes capped by few graphene layers. We show that the carbon nanotubes grow epitaxially under the few graphene layers. By…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the…
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…
Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…