Related papers: Triplet absorption in carbon nanotubes: a TD-DFT s…
Photophysics of single-wall carbon nanotubes (SWCNTs) is intensively studied due to their potential application in light harvesting and optoelectronics. Excited states of SWCNTs form strongly bound electron-hole pairs, excitons, of which…
The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different…
Electromagnetic characteristics of single-walled finite-length carbon nanotubes - absorption cross-section and field enhancement in the near zone - are theoretically studied in a wide frequency range from terahertz to visible. The analysis…
Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is…
We have studied the energetics, electronic structure, optical excitation, and electron relaxation of dinitromethane molecules (CH$_{2}$N$_{2}$O$_{4}$) adsorbed on semiconducting carbon nanotubes (CNTs) of chiral index (n,0) (n=7, 10, 13,…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
An artifcial two-atomic molecule, also called a double quantum dot (DQD), is an ideal system for exploring few electron physics. Spin-entanglement between just two electrons can be explored in such systems where singlet and triplet states…
The stability, electronic and optical properties of single-walled carbon nanotubes (CNTs) and graphene noncovalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional theory calculations,…
New phenomenon of a weak energy localization of optical low-frequency oscillations in carbon nanotubes (CNT) is analytically predicted in the framework of continuum shell theory. This phenomenon takes place for CNTs of finite length with…
The inclusion and encapsulation of terthiophene (T3) molecules inside zigzag single-walled carbon nanotubes (CNTs) is addressed by density functional calculations. We consider the T3 molecule inside five semiconducting CNTs with diameters…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducting surface in place of the CNT. Results from the DFT…
DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene…
We present a study on the kinetics of xenon desorption from single-wall carbon nanotube (SWNT) bundles using thermal desorption spectroscopy (TDS). TD-spectra from SWNT samples show a broad desorption feature peaked at significantly higher…
Using carbon nanotubes (CNTs) produced by chemical vapor deposition, we have explored different strategies for the preparation of carbon nanotube devices suited for electrical and mechanical measurements. Though the target device is a…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
The mechanism of the selective dispersion of single-walled carbon nanotubes (CNTs) by polyfluorene polymers is studied in this paper. Using extensive molecular dynamics simulations, it is demonstrated that diameter selectivity is the result…
A detailed understanding of energy transduction is crucial for achieving precise control of energy flow in complex, integrated systems. In this context, carbon nanotubes (CNTs) are intriguing model systems due to their rich,…
Dielectric properties of carbon nanotubes (CNT) are calculated with taking into account the deviation of carbon valence electrons from to be placed exactly on the CNT surface. The results show difference to the usually applied 2D electron…
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting local coupled cluster treatment with single and double…