相关论文: Competition of quantum effects in H$_2$ /D$_2$ sie…

We present diffusion Monte Carlo calculations of D$_2$ adsorbed inside a narrow carbon nanotube. The 1D D$_2$ equation of state is reported, and the one-dimensional character of the adsorbed D$_2$ is analyzed. The isotopic dependence of the…

Water isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy. Separation of…

The van der Waals and Casimir interactions of a hydrogen atom (molecule) with a single-walled and a multiwalled carbon nanotubes are compared. It is shown that the macroscopic concept of graphite dielectric permittivity is already…

We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…

It is well known that water inside hydrophobic nano-channels diffuses faster than bulk water. Recent theoretical studies have shown that this enhancement depends on the size of the hydrophobic nanochannels. However, experimental evidence of…

A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…

Driven by the growing demand in the energy, medical, and industrial sectors, we investigate a hydrogen isotope separation technique that offers both a high separation factor and economic feasibility. Our findings reveal that filtering…

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…

Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…

A correlation is observed between the diameter (d) distribution of single walled carbon nanotubes and the percentages of metallic and semiconducting tubes in materials synthesized at low temperature (600 C) by plasma-assisted chemical vapor…

Coupling carbon nanotube devices to microwave circuits offers a significant increase in bandwidth and signal-to-noise ratio. These facilitate fast non-invasive readouts important for quantum information processing, shot noise and…

We investigate how the dynamic polarization of the carbon atoms valence electrons affects the spatial distributions of protons channeled in the (11, 9) single-wall carbon nanotubes placed in vacuum and embedded in various dielectric media.…

Energetic ion irradiation is an effective method for studying how single and multi-shelled carbon nanotubes break apart. The energy from ions is dissipated through both linear and nonlinear processes in the nanotubes, leading to defect…

Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…

We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…

Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…

At reduced dimensionality, Coulomb interactions play a crucial role in determining device properties. While such interactions within the same carbon nanotube have been shown to have unexpected properties, device integration and…

The mechanism of the selective dispersion of single-walled carbon nanotubes (CNTs) by polyfluorene polymers is studied in this paper. Using extensive molecular dynamics simulations, it is demonstrated that diameter selectivity is the result…

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…

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…