Related papers: Calcium-Decorated Carbon Nanotubes for High-Capaci…
Borophosphene is investigated for hydrogen storage by density functional theory calculations through Li, Na and Ca decoration. Decoration enhances the binding energy from -0.047 eV/H2 to -0.20 -- -0.42 eV/H2. PDOS and Bader charge analysis…
Controlling the dynamics of DNA translocation is a central issue in the emerging nanopore-based DNA sequencing. To address the potential of heteroatom doping of carbon nanostructures to achieve this goal, herein we carry out atomistic…
The charge transport properties of individual, metallic nitrogen doped, single-walled carbon nanotubes are investigated. It is demonstrated that n-type conduction can be achieved by nitrogen doping. Evidence was obtained by appealing to…
Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It's well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to…
We use the Hubbard Hamiltonian $H$ on the honeycomb lattice to represent the valence bands of carbon single-wall $(N,N)$ nanotubes. A detailed symmetry analysis shows that the model allows W=0 pairs which we define as two-body singlet…
The end section of a carbon nanotube, cut by acid treatment, contains hydrophillic oxygen groups. Water molecules can self-assemble around these groups to seal off a carbon nanotube and form an "aqueous valve". Molecular dynamics…
The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…
Patterned films of decorated nitrogenated carbon (C-N) nanotubes were catalytically synthesised by hot filament chemical vapour deposition (HF-CVD) in a nitrogen-methane-ammonia environment. The systematic study of a transition between…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
The atomistic simulations of carbon nanotube (CNT) - carbon reinforced composite material are reported. The studied composite samples were obtained by impregnating certain amounts of CNTs (3,3) and (6,6) into pristine graphite matrix. The…
The effect of doping MgB2 with carbon nanotubes on transition temperature, lattice parameters, critical current density and flux pinning was studied for MgB2-xCx with x = 0, 0.05, 0.1, 0.2 and 0.3. The carbon substitution for B was found to…
The rapid progress on MgB2 superconductor since its discovery[1] has made this material a strong competitor to low and high temperature superconductors (HTS) for applications with a great potential to catch the niche market such as in…
Using carbon nanotubes (CNTs) produced by chemical vapor deposition, we have explored different strategies for the preparation of carbon nanotube devices suited for electrical and mechanical measurements. Though the target device is a…
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea-Graphene, a new 2D carbon allotrope made of 4-, 5-, 6-, and…