Related papers: Predicting the electronic structure of weakly inte…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
We investigate the geometry, stability, electronic structure and optical properties of C24H12 coronenes encapsulated in a single-wall (19,0) carbon nanotube. By an adequate combination of advanced electronic-structure techniques, involving…
For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…
We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the nanotubes on a hexagonal lattice. These…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
The ability to control the polarization of light at the extreme nanoscale has long been a major scientific and technological goal for photonics. Here we predict the phenomenon of polarization splitting through van der Waals heterostructures…
The synthesis of one-dimensional van der Waals heterostructures was realized recently, which opens up new possibilities for prospective applications in electronics and optoelectronics. The even reduced dimension will enable novel properties…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
Carbon-elastomer composites exhibit complex piezoresistive behaviour that cannot be fully explained by existing macroscopic or microstructural models. In this work, we introduce a network-based modelling methodology to explore the…
We studied the van der Waals interactions of two finite, solid, cylindrical rods at arbitrary angle and position with respect to each other. An analytic interpolative formula for the interaction potential energy is constructed, based on…
Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…
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,…
For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…
Recent discoveries have shown that when two layers of van der Waals (vdW) materials are superimposed with a relative twist angle between their respective in-plane principal axes, the electronic properties of the coupled system can be…
The electronic states of capped semi-infinite nanotubes are studied within the phenomenological gauge field-theory model. A single manifold for the description of both the nanotube and the cap region (considered as nearly a half of either…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…