Related papers: Uniaxially deformed (5,5) carbon nanotube: Structu…
We study, theoretically, the ground state spin of a carbon nanotube in the presence of an external potential. We find that when the external potential is applied to a part of the nanotube, its variation changes the single electron spectrum…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…
An elongation method based on ab initio quantum chemistry approaches is presented. It allows to study electronic structures and coherent electron transportation properties of single-walled carbon nanotubes (SWCNTs) up to 22nm in length…
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…
In a single state of a quantum dot the Kondo effect arises due to the spin-degeneracy, which is present if the dot is occupied with one electron (N = 1). The eigenstates of a carbon nanotube quantum dot possess an additional orbital…
We have observed the transversal vibration mode of suspended carbon nanotubes at millikelvin temperatures by measuring the single-electron tunneling current. The suspended nanotubes are actuated contact-free by the radio frequency electric…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
Theoretical calculations of carrier transport in single-walled carbon nanotubes are compared with recent experiments. Carrier-phonon scattering is accounted for using the deformation potential approximation. Comparing with experiments, a…
A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…
We present {\it ab initio} calculations of the magnetic susceptibility and of the $^{13}$C chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are performed using the recently proposed gauge-including…
Using single-nanotube absorption microscopy, we measured the absorption cross section of (6,5) carbon nanotubes at their second-order optical transition. We obtained a value of 3.2 10-17 cm2/C atom with a precision of 15% and an accuracy…
Fullerene functionalized carbon nanotubes -- NanoBuds -- form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the…
We consider the effects of Coulomb interactions on single-wall carbon nanotubes using an on-site Hubbard interaction, u. For the (N,N) armchair tubes the low energy theory is shown to be identical to a 2-chain Hubbard model at half-filling,…
Results of the bond lengths for various chiralities of single-wall carbon carbon nanotubes (SWNTs) (armchair, zigzag and chiral) are obtained. We use modified helical and rotational symmetries to describe the structure of SWNTs and Tersoff…
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…
A detailed high pressure investigation is carried out using x-ray diffraction, Raman spectroscopy and low temperature resistivity measurements on hexagonal ZrSe$_{2}$ having an excess of 3 at.\% Zr. Structural studies show that the sample…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
The demand for new alkali metal chalcogenide materials is continuously increasing due to their potential applications across various technological fields. Recently, a new compound, $\text{Na}_6\text{Ge}_2\text{Se}_6$, was computationally…
The remarkable transport properties of carbon nanotubes (NTs) are determined by their unique electronic structure (1). The electronic states of a NT form one-dimensional electron and hole subbands which, in general, are separated by an…