相关论文: Modeling and characterizing single-walled carbon n…

With the empirical bond polarizability model, the nonresonant Raman spectra of the chiral and achiral single-wall carbon nanotubes (SWCNTs) under uniaxial and torsional strains have been systematically studied by \textit{ab initio} method.…

Recently experiments showed that nodal structural defects are readily formed in the synthesis of single-walled carbon nanotubes (SWNTs) and consequently, SWNTs are likely to deviate from well-defined seamless tubular structures. Here, using…

Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…

The thermal conductivity, k(T), of bulk single-wall carbon nanotubes (SWNT's) displays a linear temperature dependence at low T that has been attributed to 1D quantization of phonons. To explore this issue further, we have measured the k(T)…

For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube…

Carbon nanotubes (CNT) hold enormous technological promise. It can only be harnessed if one controls in a practical way the CNT chirality, the feature of the tubular carbon topology that governs all the CNT properties---electronic, optical,…

Understanding the role of cap structure during the nucleation and growth of single-walled carbon nanotubes (SWCNTs) is essential for achieving chirality-controlled synthesis. In this work, we propose a novel and intuitive algorithm to…

We have measured the dynamic alignment properties of single-walled carbon nanotube (SWNT) suspensions in pulsed high magnetic fields through linear dichroism spectroscopy. Millisecond-duration pulsed high magnetic fields up to 56 T as well…

We have assigned the chirality of the internal tubes of double walled carbon nanotubes grown by catalytic chemical vapor deposition using the high sensitivity of the radial breathing mode (RB) in inelastic light scattering experiments. The…

We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…

We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed…

We calculate the diameter and chirality dependences of the binding energies, sizes, and bright-dark splittings of excitons in semiconducting single-wall carbon nanotubes (SWNTs). Using results and insights from {\it ab initio} calculations,…

We use classical molecular dynamics simulations to study the collapse of single (SWNT) and double-walled (DWNT) carbon nanotube bundles under hydrostatic pressure. The collapse pressure (pc) varies as 1/R^3, where R is the SWNT radius or…

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…

Three kinds of the response mechanisms to the external pressure have been found for double-walled carbon nanotube (DWNT) bundle, depending strongly on their average radius and symmetry. The small-diameter DWNT bundle undergoes a small…

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.…

We demonstrate a novel cross-sectional deformation, called the radial corrugation, of multi-walled carbon nanotubes (MWNTs) under hydrostatic pressure. Theoretical analyses based on the continuum elastic approximation have revealed that…

Applications based on Single Walled Carbon Nanotube (SWNT) are good example of the great need to continuously develop metrology methods in the field of nanotechnology. Contact and interface properties are key parameters that determine the…

Combining a classical force field, a tight-binding model, and first-principles calculations, we have studied structural, electronic, and optical properties of double-walled carbon nanotube (DWNT) bundles under hydrostatic pressure. We find…

The electrical and chemical properties of carbon nanotubes vary significantly with different chirality and diameter, making the experimental determination of these structural properties important. Here, we show that the vibrational density…