Related papers: Monovacancy and Substitutional Defects in Hexagona…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
Using empirical scheme, atomic structure of a new exotic class of silicon nanoclusters was elaborated upon the central icosahedral core (Si-IC) and pentagonal petals (Si-PP) growing from Si-IC vertexes. It was shown that Si-IC/Si-PP…
The role of irradiation induced defects and temperature in the conducting properties of single-walled (10,10) carbon nanotubes has been analyzed by means of a first-principles approach. We find that di-vacancies modify strongly the energy…
Chemical vapor deposition synthesis of single-walled carbon nanotubes experiments, using Fe catalyst, and alternating methane and carbon monoxide as carbon feedstocks, lead to the reversible formation of junctions between tubes of different…
The electronic spectra for double-wall zigzag and armchair nanotubes are found. The influence of nanotube curvatures on the electronic spectra is also calculated. Our finding that the outer shell is hole doped by the inner shell is in the…
We calculate effects of an applied helically symmetric potential on the low energy electronic spectrum of a carbon nanotube in the continuum approximation. The spectrum depends on the strength of this potential and on a dimensionless…
Low-temperature thermal conductivity and thermopower of multiwalled carbon nanotubes considered within a bundle of nanotubes are calculated taking into account multiple scattering of electrons on the atoms of impurities (like single carbon…
Defect centers in insulators play a critical role in creating important functionalities in materials: prototype qubits, single-photon sources, magnetic field probes, and pressure sensors. These functionalities are highly dependent on their…
Through magnetic linear dichroism spectroscopy, the magnetic susceptibility anisotropy of metallic single-walled carbon nanotubes has been extracted and found to be 2-4 times greater than values for semiconducting single-walled carbon…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
We investigate the electronic instabilities in carbon nanotubes (CNs), looking for the break-down of the one dimensional Luttinger liquid regime due to the strong screening of the long-range part of the Coulomb repulsion. We show that such…
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…
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…
Possibility of a ferromagnetic semiconductor single wall carbon nanotube (SWCNT), where ferromagnetism is due to coupling between doped magnetic impurity on a zigzag SWCNT and electrons spin, is investigate. We found, in the weak…
A novel method is presented which allows the characterization of diameter selective phenomena in SWCNTs. It is based on the transformation of fullerene peapod materials into double-wall carbon nanotubes and studying the diameter…
The geometrical and electronic structures of the 4 {\AA} diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The…
Single-wall carbon nanotubes are almost ideal systems for the investigation of exotic many-body effects due to non-Fermi liquid behavior of interacting electrons in one dimension. Recent theoretical and experimental results are reviewed…
Carbon nanotubes are a good realization of one-dimensional crystals where basic science and potential nanodevice applications merge. Defects are known to modify the electrical resistance of carbon nanotubes. They can be present in as-grown…
Impurities in crystalline materials introduce disorder into an otherwise ordered structure due to the formation of lattice defects and grain boundaries. The properties of the resulting polycrystal can differ remarkably from those of the…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…