相关论文: Exo-hydrogenated Single Wall Carbon Nanotubes

The energy band gap structure and stability of (3,3) and (10,10) nanotubes have been comparatively investigated in the frameworks of the traditional form of the Su-Schrieffer-Heeger (SSH) model and a toy model including the contributions of…

We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1nm using the all-electron Full-Potential(-Linearised)-Augmented-Plane-Wave (FPLAPW) method. Emphasis is laid on the…

The phonon dispersion of chiral single wall carbon nanotubes has been obtained from $6\times 6$ dyanimic matrix. The present manuscript is the extension of G. D. Mahan and Gun Sang Jeon's work on armchair and zigzag nanotubes. [see P. R.…

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 atomic %), the defect state in a…

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…

We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low…

We study the structural and electronic properties of isolated single-wall carbon nanotubes (SWNTs) under hydrostatic pressure using a combination of theoretical techniques: Continuum elasticity models, classical molecular dynamics…

Using semiclassical Boltzmann equation we have studied theoretically an effect of a direct current (DC) generation in undoped armchair carbon nanotube (CN) by mixing two coherent electromagnetic waves with commensurate frequencies i.e omega…

We present many-body \textit{ab initio} calculations of the electronic and optical properties of semiconducting zigzag carbon nanotubes under uniaxial strain. The GW approach is utilized to obtain the quasiparticle bandgaps and is combined…

In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest…

The dependence of the interwall conductance on distance between walls and relative positions of walls are calculated at the low voltage by Bardeen method for (n,n)@(2n,2n) double-walled carbon nanotubes (DWCNTs) with n = 5, 6, ..., 10. The…

A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…

We consider the excitation of electrons in semiconducting carbon nanotubes by photons from the evanescent field created by a subwavelength-diameter optical fiber. The strongly changing evanescent field of such nanofibers requires dropping…

We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…

The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the…

The temperature dependences of the lifetimes of polycubanes C4+4nH8 with n = 2 - 5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of…

We investigate the electronic and magnetic properties of hydrogenated carbon nanotubes using ab initio spin-polarized calculations within both the local density approximation (LDA) and the generalized gradient approximation (GGA). We find…

We use elastomeric polydimethylsiloxane substrates to strain single-walled carbon nanotubes and modulate their electronic properties, with the aim of developing flexible materials that can sense local strain. We demonstrate micron-scale…

Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to…

The van der Waals and Casimir interactions of a hydrogen atom (molecule) with a single-walled and a multiwalled carbon nanotubes are compared. It is shown that the macroscopic concept of graphite dielectric permittivity is already…