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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…
The recent discovery that impurity atoms in crystals can be manipulated with focused electron irradiation has opened novel perspectives for top-down atomic engineering. These achievements have been enabled by advances in electron optics and…
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…
The combination of pressure and vacancy defects are investigated to find the ideal conditions that would create meaningful $sp^3$ interlinking without causing severe damage to the single-walled carbon nanotubes (SWCNTs). Naturally occurring…
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…
The covalent functionalization of single-walled carbon nanotubes (SWCNTs) with luminescent quantum defects enables their application as near-infrared single-photon sources, as optical sensors, and for in-vivo tissue imaging. Tuning the…
We perform ab initio calculations of charged graphene and single-wall carbon nanotubes (CNTs). A wealth of electromechanical behaviors is obtained: (1) Both nanotubes and graphene expand upon electron injection. (2) Upon hole injection,…
The extraordinary one-dimensional properties of carbon nanotubes have captivated scientists and engineers since their discovery in the early 1990s. In particular, semiconducting single-wall carbon nanotubes (SWCNTs) are highly promising for…
Oxygen defects in semiconducting single-walled carbon nanotubes (SWCNTs) are localized disruptions in the carbon lattice caused by the formation of epoxy or ether groups, commonly through wet-chemical reactions. The associated modifications…
Single walled carbon nanotubes of 2 nm diameter and 3 to 13 micro meter length were compressed in Cu bullets and irradiated with positive ions of Cs with energies from 0.2 to 2.0 keV and subjected to successively increasing Cs dose. From…
In this work, we have examined how the multi-vacancy defects induced in the horizontal direction change the energetics and the electronic structure of semiconducting Single-Walled Carbon Nanotubes (SWCNTs). The electronic structure of…
We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds…
We show, using ab initio total energy density functional theory, that the so-called Wigner defects, an interstitial carbon atom right besides a vacancy, which are present in irradiated graphite can also exist in bundles of carbon nanotubes.…
The functionalization of single-walled carbon nanotubes (SWCNTs) with luminescent sp$^{3}$ defects has greatly improved their performance in applications such as quantum light sources and bioimaging. Here, we report the covalent…
Prompted by recent reports on $\sqrt{3} \times \sqrt{3}$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped…
For single particle electron cryo-microscopy (cryoEM), contrast loss due to beam-induced charging and specimen movement is a serious problem, as the thin films of vitreous ice spanning the holes of a holey carbon film are particularly…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
Motivated by the recently observed sublattice asymmetry of substitutional nitrogen impurities in CVD grown graphene, we show, in a mathematically transparent manner, that oscillations in the local density of states driven by the presence of…
The results from mass spectrometry of clusters sputtered from Cs+ irradiated single-walled carbon nano-tubes (SWCNTs) as a function of energy and dose identify the nature of the resulting damage in the form of multiple vacancy generation.…
We report on single-wall carbon nanotube (SWCNT) specific $^{13}$C isotope enrichment. The high temperature annealing of isotope enriched fullerenes encapsulated in SWCNTs yields double-wall carbon nanotubes (DWCNTs) with a high isotope…