相关论文: Modeling Pressure Induced Structural Modification …
We investigate structural parameters, i.e., bond lengths and bond angles of isolated uncapped zigzag single-wall nanotubes in detail. The bond lengths and bond angles are determined for several radii tubes by using a theoretical procedure…
We compare the behavior of bond lengths, cross sectional shape and bulk modulus in equilibrium structure at ambient conditions and under hydrostatic pressure of all the three kinds of uncapped single walled carbon nanotubes. Results of our…
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 investigate the structural parameters, i.e. bond lengths and bond angles of chiral tubes of various chiralities. The procedure used is based on helical and rotational symmetries and Tersoff potential. The results indicate that at ambient…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
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…
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…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…
We calculate the change in the correlation gap of armchair carbon nanotubes with uniaxial elastic strain. We predict that such a stretching will enlarge the correlation gap for all carbon nanotubes by a change that could be as large as…
We theoretically study the interplay between electrical and mechanical properties of suspended, doubly clamped carbon nanotubes in which charging effects dominate. In this geometry, the capacitance between the nanotube and the gate(s)…
We investigate the properties of conduction electrons in single-walled armchair carbon nanotubes in the presence of mutually orthogonal electric and magnetic fields transverse to the tube's axis. We find that the fields give rise to an…
We investigate the effect of thermal fluctuations on the mechanical properties of nanotubes by employing tools from statistical physics. For 2D sheets it was previously shown that thermal fluctuations effectively renormalize elastic moduli…
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…
Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large…
We have calculated the effects of structural distortions of armchair carbon nanotubes on their electrical transport properties. We found that the bending of the nanotubes decreases their transmission function in certain energy ranges and…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found…
In this work, we report a theoretical coupled study of the structural and phonons properties of bundled single- and double-walled carbon nanotubes (DWNTs), under hydrostatic compression. Our results confirm drastic changes in volume of…
Angular perturbations modify the band structure of armchair (and other metallic) carbon nanotubes by breaking the tube symmetry and may induce a metal-semiconductor transition when certain selection rules are satisfied. The symmetry…