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The importance of finite-size effects for the electronic structure of long zigzag and armchair carbon nanotubes is studied. We analyze the electronic structure of capped (6,6), (8,0), and (9,0) single walled carbon nanotubes as a function…
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…
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…
A method is introduced to isolate and measure the electrical transport properties of individual single-walled carbon nanotubes (SWNTs) aligned on an ST-cut quartz, from room temperature down to 2 K. The diameter and chirality of the…
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…
Exciton effects are studied in single-wall boron-nitride (BN) nanotubes. Linear absorption spectra are calculated with changing the chiral index of the zigzag nanotubes. We consider the extended Hubbard model with atomic energies at 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…
Carbon nanotubes (CNTs) have attracted increasing attention because of their unique structural, mechanical, and electronic properties. Surface chemistry modifications are also useful and critical to manipulate the adsorptive properties of…
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…
Interwall interaction energies of double-walled nanotubes (DWNTs) with long inner and short outer walls are calculated as functions of coordinates describing relative rotation and displacement of the walls using van der Waals corrected…
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,…
Physisorption studies and transmission electron microscopy have been used to characterise multi-walled carbon nanotubes (MWNTs) made by a template-synthesis technique. Microscopic investigations revealed formation of 'branched nanotubes'…
We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the…
The validity of the DFT models implemented by FIREBALL for CNT electronic device modeling is assessed. The effective masses, band gaps, and transmission coefficients of semi-conducting, zigzag, (n,0) carbon nanotubes (CNTs) resulting from…
We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of…
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…
Brittle fracture is one of the important failure modes of Single-Walled Carbon Nanotube (SWNT) due to mechanical loading. In this paper, the fracture resistance of zigzag SWNTs with preexisting defects is calculated using fracture mechanics…
One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous interest due to their structural, electronic and magnetic properties. In this study, the first principle calculation was performed to investigate on…
We use density functional computations to study the size effects on the structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4-44 \AA. It is found that the structural…
A nanoscopic simulation for an acceleration sensor is aimed based on the piezoresistive effect of carbon nanotubes (CNTs). Therefore, a compact model is built from density functional theory (DFT), compared with results of molecular dynamics…