相关论文: Monovacancy and Substitutional Defects in Hexagona…
Low temperature quantum corrections to the density of states (DOS) and the conductivity are examined for a two-dimensional(2D) square crystal with substitutional impurities. By summing the leading logarithmic corrections to the DOS its…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
Hollow cylinders with a diameter in the nanometer range are carving out prime positions in nanoscience. Thanks to their physico-chemical properties, they could be key elements for next-generation nanofluidics devices, for selective…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
We explore nanoscale hydrodynamical effects on synthesis and self-assembly of cadmium sulfide nanotubes oriented along one direction. These nanotubes are synthesized by horizontal capillary flow of two different chemical reagents from…
We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag…
Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in…
Structural and thermal characteristics of crystalline ropes of single-wall carbon nanotubes (SWCNTs) are investigated. Novel crystalline ropes of polygonized SWCNTs produced by laser irradiation exhibit rounded-hexagonal cross sections in…
Based on the helical and rotational symmetries and Tersoff-Brenner potential with couple of modified parameters, we investigate the variation of bond length/lengths in equilibrium structure due to tube length as well as due to applied…
Magnetic impurity effects on metallic carbon nanotubes are studied theoretically. The resolvent method for the multi channel Kondo effect is applied to the band structure of the kp perturbation hamiltonian in the limit of the infinite…
The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy…
In their tubelike phase, nanowire-adsorbed polymers exhibit strong structural similarities to morphologies known from single-walled carbon (hexagonal) and boron (triangular) nanotubes. Since boron/boron nitride tubes require some disorder…
Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…
Topologically close packed phases, among them the $\mu$-phase studied here, are commonly considered as being hard and brittle due to their close packed and complex structure. Nanoindentation enables plastic deformation and therefore…
Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is associated with point defects, so far no conclusive…
Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…
In this work we report new silicon and germanium tubular nanostructures with no corresponding stable carbon analogues. The electronic and mechanical properties of these new tubes were investigated through ab initio methods. Our results show…
Stable cross-sections of multi-walled carbon nanotubes subjected to electron-beam irradiation are investigated in the realm of the continuum mechanics approximation. The self-healing nature of sp$^2$ graphitic sheets implies that selective…
The work functions (WF) of single-walled carbon nanotubes and bundles are studied using first principles methods. For individual metallic tubes, the WF is independent of the chirality and increase slightly with tube diameter. For…