Related papers: Van der Waals interactions of parallel and concent…
Filamentary objects such as nano-wires, nanotubes and DNA are of current interest in physics, nanoscience, chemistry, biology and medicine. They can interact via strong, exceptionally long-ranged many-object van der Waals (vdW, dispersion)…
Structural identification of double-walled carbon nanotubes (DWNT) is presented through a robust procedure based on the latest generation of transmission electron microscope, making possible a statistical analysis based on numerous…
The van der Waals interactions between two parallel graphitic nanowiggles (GNWs) are calculated using the coupled dipole method (CDM). The CDM is an efficient and accurate approach to determine such interactions explicitly by taking into…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
We report a combined electronic transport and structural characterization study of small carbon nanotube bundles in field-effect transistors (FET). The atomic structures of the bundles are determined by electron diffraction using an…
Carbon nanotube field-effect transistors with structures and properties near the scaling limit with short (down to 50 nm) channels, self aligned geometries, palladium electrodes with low contact resistance and high-k dielectric gate…
Understanding and controlling polyelectrolyte adsorption onto carbon nanotubes is a fundamen- tal challenge in nanotechology. Polyelectrolytes have been shown to stabilise nanotube suspensions through adsorbing onto the nanotube surface,…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
The dependence of the energy of interwall interaction in double-walled carbon nanotubes (DWNT) on the relative position of walls has been calculated using the density functional method. This dependence is used to evaluate forces that are…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…
We characterize the response of isolated single- (SWNT) and multi-wall (MWNT) carbon nanotubes and bundles to static electric fields using first-principles calculations and density-functional theory. The longitudinal polarizability of SWNTs…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…
Possible applications of carbon nanotubes in nanoelectromechanical systems (NEMSs) based on rela-tive motion and interaction of nanotubes walls are considered for wide set of NEMS. This set includes nanomotors, nanoactuator, nanorelay,…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…