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The interface properties of interest in multilayers include interfacial charge densities, dipole densities, band offsets, and screening-lengths, among others. Most such properties are inaccesible to direct measurements, but are key to…
Ultrathin two-dimensional nanosheets raise a rapidly increasing interest due to their unique dimensionality-dependent properties. Most of the two-dimensional materials are obtained by exfoliation of layered bulk materials or are grown on…
Amorphous solids appear to react elastically to small external strains, but in contrast to ideal elastic media, plastic responses abound immediately, at any value of the strain. Such plastic responses are quasi-localized in nature, with the…
Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their…
A first-principles calculation of the impurity screening in Si and Ge nanocrystals is presented. We show that isocoric screening gives results in agreement with both the linear response and the point-charge approximations. Based on the…
Dielectrophoresis can potentially be used as an efficient trapping tool in the fabrication of molecular devices. For nanoscale objects, however, the Brownian motion poses a challenge. We show that the use of carbon nanotube electrodes makes…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
The ordering of nanoparticles into predetermined configurations is of importance to the design of advanced technologies. In this work, we moderate the surface anchoring against the bulk elasticity of liquid crystals to dynamically shape…
Biomolecules exhibit dynamic conformations critical to their functions, yet observing these processes at the single-molecule level under native conditions remains a formidable challenge. While surface immobilization has been widely used to…
The fast flow rate of water through nanochannels has promising applications in desalination, energy conversion, and nanomedicine. We have used molecular dynamics simulations to show that the water molecules passing through a wide…
Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented . The simulated results indicate that there is a close relationship between the…
Tunneling density of states of both the massless and massive (gapped) particles in metallic carbon nanotubes is known to have anomalous energy dependence. This is the result of coupling to multiple low-energy bosonic excitation (plasmons).…
Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction…
Utilizing the line-group symmetry of single-wall nanotubes, we have assigned their electron-energy bands by the symmetry-based quantum numbers. The selection rules for optical absorption are presented in terms of these quantum numbers.…
We discuss experimentally realizable situations in which surface effects may "screen out" the dipolar interactions in an assembly of nanomagnets, which then behaves as a noninteracting system. We consider three examples of physical…
Ion channels regulate many essential properties of biological cells, especially the membrane potential. Despite decades of efforts on artificial channels, it remains a great challenge to mimic the dipole potential-an indispensable…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Cellular uptake of nanoplastics is instrumental in their environmental accumulation and transfer to humans through the food chain. Despite extensive studies using spherical plastic nanoparticles, the influence of the morphological…
The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…