相关论文: Polarons in Carbon Nanotubes

The symmetries of spontaneous lattice distortions in carbon nanotubes are investigated. When the degeneracy of the ground states remains discrete, there are solitons or domain walls connecting the different symmetry broken vaccua. These…

Because of their natural one-dimensional (1D) structure combined with intricate chiral variations, carbon nanotubes (CNTs) exhibit various exceptional physical properties, such as ultrahigh electrical and thermal conductivity, exceptional…

The structures and symmetries of single-walled carbon nanotubes (SWNTs) are introduced in detail. The physical properties of SWNTs induced by their symmetries can be described by tensors in mathematical point of view. It is found that there…

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…

Electron scattering rates in metallic single-walled carbon nanotubes are studied using an atomic force microscope as an electrical probe. From the scaling of the resistance of the same nanotube with length in the low and high bias regimes,…

The best level of ordering and straightening of carbon nanotube arrays is often achieved when they are grown in a dielectric matrix, so such structures present the most suitable candidates for future channeling experiments with carbon…

The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…

We have characterized the conductivity of carbon nanotubes (CNT) fibers enriched in semiconducting species as a function of temperature and pulsed laser irradiation of 266 nm wavelength. While at high temperatures the response approaches an…

The interactions between carbon nanotubes (CNTs) and metal adatoms as well as metal contacts are studied by means of ab initio electronic structure calculations. We show that the electronic properties of a semiconducting (8,4) CNT can be…

We consider chirality related effects in optical, photogalvanic and electron-transport properties of carbon nanotubes. We show that these properties of chiral nanotubes are determined by terms in the electron effective Hamiltonian…

The temperature dependence of the band gap of semiconducting single-wall carbon nanotubes (SWNTs) is calculated by direct evaluation of electron-phonon couplings within a ``frozen-phonon'' scheme. An interesting diameter and chirality…

The present paper investigates the cross-sectional morphology of Multiwalled Carbon Nanotubes (MWNTs) restrained radially and circumferentially by an infinite surrounding elastic medium, subjected to uniform external hydrostatic pressure.…

This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an…

We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…

We propose a model of magnetic polaron formation in semiconductor quantum dots doped with magnetic ions. A wetting layer serves as a reservoir of photo-generated holes, which can be trapped by the adjacent quantum dots. For certain hole…

Polarons - electrons coupled with lattice vibrations - play a key role in the transport and optical properties of many systems of reduced dimension and dimensionality. Their confinement affects drastically the phonon, polaron, bipolaron and…

Polarons can naturally form in materials from the interaction of extra charge carriers with the atomic lattice. Ubiquitous, they are central to various topics and phenomena such as high-T$_c$ superconductivity, electrochromism,…

Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…

The remarkable transport properties of carbon nanotubes (NTs) are determined by their unique electronic structure (1). The electronic states of a NT form one-dimensional electron and hole subbands which, in general, are separated by an…

This paper presents real-time time-dependent density functional theory (TDDFT) ab-initio simulations of selected armchair carbon nanotubes (CNTs). By scaling the lengths of CNTs, we provide a comprehensive analysis of the Tomonaga-Luttinger…