Extended tight-binding potential for modelling intertube interactions in carbon nanotubes
نویسنده
چکیده
Due to the intrinsic connection between the mechanical properties of carbon nanotubes and their long-ranged interactions, an accurate description for both covalent and van der Waals forces is desired in nanomechanical studies. A tight-binding treatment offers an accurate description for the covalent bonding but fails to account for the long-ranged attractions and for the energy variations of graphite layers under relative shift. Combining the most reliable experimental data on graphite (equilibrium interlayer spacing, Z -axis compressibility, and the interlayer shear-mode frequency), tight-binding is extended to model the interlayer interactions of graphitic structures. (Some figures in this article are in colour only in the electronic version)
منابع مشابه
Energy exchanges in carbon nanotube oscillators.
Energy exchanges between orderly intertube axial motion and vibrational modes are studied for isolated systems of two coaxial carbon nanotubes at temperatures ranging from 300 to 500 K. It is found that the excess intertube van der Waals energy, depleted from the intertube axial motion, is primarily stored in low-frequency mechanical modes of the oscillator for an extended period of time. This ...
متن کاملMesoscopic Interaction Potential for Carbon Nanotubes of Arbitrary Length and Orientation†
Mesoscopic tubular potential is developed for the description of the van der Waals interaction between straight single-walled carbon nanotubes (CNTs) of arbitrary length and orientation. The potential is formulated within a general continuum description of the van der Waals intertube interactions based on the integration of an interatomic potential over the surfaces of the interacting nanotubes...
متن کاملA Molecular Dynamics Modeling on Cantilevered Triple-Walled Carbon Nanotube Resonators
We introduce intertube interactions of a cantilevered triple-walled carbon-nanotube (TWCNT) resonators via classical molecular dynamics simulations. The fundamental frequencies of TWCNT resonators were less than those of singleand double-walled carbon nanotubes of a given diameter because of the increasing intertube disturbance. Our results imply that for a nanotube with a given diameter, the f...
متن کاملElectronic structure of carbon nanotube ropes
We present a tight-binding theory to analyze the motion of electrons between carbon nanotubes bundled into a carbon nanotube rope. The theory is developed starting from a description of propagating Bloch waves on ideal tubes, and the effects of intertube motion are treated perturbatively on this basis. Expressions for the interwall tunneling amplitudes between states on neighboring tubes are de...
متن کاملElectronic band structure of a Carbon nanotube superlattice
By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are base...
متن کامل