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The measured electric resistance of carbon nanotubes wrapped with DNA molecules depends strongly on the spin of the injected electrons. Motivated by these experiments, we study the effect of helix-shaped potentials on the electronic…
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage properties. BGDY is a particularly attractive candidate for this…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…
We study the effect of doping in the suppression of tunneling observed in multi-walled nanotubes, incorporating as well the influence of the finite dimensions of the system. A scaling approach allows us to encompass the different values of…
Within the field of nanotechnology, nano-scale composites have significant potential in the development of advanced materials for functional applications. Here, composites based on carbon nanotubes and titanium dioxides have been prepared…
The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…
The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
In this work, phosphorous-doped single-walled carbon nanotubes have been synthesized by the thermal decomposition of trimethylphosphine using a high-vacuum chemical vapor deposition method. Furthermore, a modified…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
The field electron emission from the single-walled carbon nanotubes with their open ends terminated by -BH, -NH, and -O has been simulated. The apex-vacuum barrier and the emission current have been calculated. It has been found that -BH…
In the present study, we report a systematic study of doping/ admixing of carbon nanotubes (CNTs) in different concentrations in MgB2. The composite material corresponding to MgB2+ x at.%CNTs (35 at.% > x > 0 at.%) have been prepared by…
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
The magnetic properties of carbon nanotube encapsulated nickel nanowires (C.E. nanowires of diameter ~ 10 nm), and its comparison to other forms of Ni are carried out in this work. The saturation magnetization (M_s) and coercivity (H_c) for…
We experimentally demonstrate laser-driven deposition of single-walled carbon nanotubes (CNTs) in suspended core fibers (SCFs) for the first time. Two samples for each SCF type with three (SCF1) and four (SCF2) air holes are individually…
The temperature dependent thermoelectric power (TEP) of boron and nitrogen doped multi-walled carbon nanotube mats has been measured showing that such dopants can be used to modify the majority conduction from p-type to n-type. The TEP of…
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…
Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT…