Related papers: Chemically active substitutional nitrogen impurity…
We study the interplay between the edge states and a single impurity in a zigzag graphene nanoribbon. We use tight-binding exact diagonalization techniques, as well as density functional theory calculations to obtain the eigenvalue…
By employing the first-principles calculations, we investigate electronic properties of a novel carbon nanostructure called a carbon nanobud, in which a $C_{60}$ molecule covalently attaches or embeds in an armchair carbon nanotube. We find…
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…
We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
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…
Electronic states and transport properties of double-wall carbon nanotubes without impurities are studied in a systematic manner. It is revealed that scattering in the bulk is negligible and the number of channels determines the average…
Single walled carbon nanotubes (SWNT) have displayed a wealth of quantum transport phenomena thus far. Defect free, unperturbed SWNTs with wellbehaved or tunable metal contacts are important to probing the intrinsic electrical properties of…
We study the conductivity of disordered zigzag graphene nanoribbons in the incoherent regime by using the Boltzmann equation approach. The band structure of zigzag nanoribbons contains two energy valleys, and each valley has an excess…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
We present a density functional theory study on the shape and arrangement of small BN domains embedded into single-walled carbon nanotubes. We show a strong tendency for the BN hexagons formation at the simultaneous inclusion of B and N…
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…
We explore the properties of atoms confined to the interstitial regions within a carbon nanotube bundle. We find that He and Ne atoms are of ideal size for physisorption interactions, so that their binding energies are much greater there…
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 explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
Carbon nanotubes are promising building blocks for various nanoelectronic components. A highly desirable geometry for such applications is a coil. However, coiled nanotube structures reported so far were inherently defective or had no free…
We performed first principles calculations on work functions of single wall carbon nanotubes (SWNTs), which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow…
We show that a one-dimensional topological superconductor can be realized in carbon nanotubes, using a relatively small magnetic field. Our analysis relies on the intrinsic curvature-enhanced spin-orbit coupling of the nanotubes, as well as…
Two mechanisms that drive metal-to-semiconductor transitions in single-walled carbon nanotubes are theoretically analyzed through a simple tight-binding model. By considering simple structural trends, the results demonstrate that…
The charge transport properties of single superconducting tin nanowires, encapsulated by multiwalled carbon nanotubes have been investigated by multi-probe measurements. The multiwalled carbon nanotube protects the tin nanowire from…