Related papers: Useful vacancies in Single Wall Carbon Nanotubes
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…
Structure transformation by heat treatment in single-walled carbon nanotubes (SWCNT) is investigated using molecular dynamics simulation. The critical temperature for the collapse of pure SWCNT is as high as 4655 K due to strong covalent…
We investigate linear and nonlinear transport in interacting single wall carbon nanotubes (SWCNTs) that are weakly attached to ferromagnetic leads. For the reduced density matrix of a SWCNT quantum dot, equations of motion which account for…
In this paper, we have analysed the electronic and mechanical properties of Nitrogen(N) doped (6,1) SWCNTs based on first-principles and Molecular dynamic (MD) simulation. A schematic N-doping on SWCNT was performed along zigzag(zz) and…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
High-density carbon nanotube networks (CNNs) continue to attract interest as active elements in nanoelectronic devices, nanoelectromechanical systems (NEMS) and multifunctional nanocomposites. The interplay between the network nanostructure…
The properties of excitons in semiconducting single-walled carbon nanotubes (SWCNTs), isolated in vacuum or a medium, and their contributions to the optical spectra of nanotubes are studied within the elementary potential model, in which an…
The Order (N) Tight Binding Molecular Dynamics (TBMD) algorithms applied to simulate the tensile elongations of short (2-2.5 nm) armchair and zigzag Single Walled Carbon Nanotubes (SWCNTs) without bond breakings or defect formation.…
The exceptional charge transport properties of single-walled carbon nanotubes (SWCNTs) enable numerous ultrafast optoelectronic applications. Modifying SWCNTs by introducing defects significantly impacts the performance of nanotube-based…
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…
Armchair nanotubes of MoS2 and WS2 offer a sizeable band gap, with the advantage of a one dimensional (1D) electronic material, but free from edge roughness and thermodynamic instability of nanoribbons. Use of such semiconducting MX2 (MoS2,…
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of…
The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it…
Atomistic density functional theory (DFT) calculations of the capacitance between a metallic cylindric gate and a carbon nanotube (CNT) are reported. Results stressing the predominant effect of quantum capacitance in limiting or even…
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.…
In this paper, we proposed a lattice dynamic treatment for the total potential energy for single-walled carbon nanotubes (SWCNT's) which is, apart from a parameter for the non-linear effects, extracted from the vibrational energy of the…
Efforts aimed at large-scale integration of nanoelectronic devices that exploit the superior electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) remain limited by the difficulties associated with manipulation and…
The effects of charge doping on the structural deformation and on the electronic structure of armchair single wall carbon nanotube (SWNT) bundles are investigated through first-principles calculations. In particular, we select a (6; 6) SWNT…
Structural and thermal characteristics of crystalline ropes of single-wall carbon nanotubes (SWCNTs) are investigated. Novel crystalline ropes of polygonized SWCNTs produced by laser irradiation exhibit rounded-hexagonal cross sections in…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…