相关论文: Peierls Instability in Carbon Nanotubes

The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are…

We consider the Peierls instability due to the interaction of electrons with both acoustic and optical phonons. We suggest that such a transition takes place in carbon nanotubes with small radius. The topological excitations and the…

"Metallic" carbon nanotubes exhibit quasiparticle gaps when isolated from a screening environment. The gap-opening mechanism is expected to be of electronic origin, but the precise nature is debated. In this work, we show that hybrid…

By means of {\it ab initio} simulations, we investigate the phonon band structure and electron-phonon coupling in small 4-\AA diameter nanotubes. We show that both the C(5,0) and C(3,3) tubes undergo above room temperature a Peierls…

We show that strong Luttinger correlations of the electron liquid in armchair carbon nanotubes lead to a significant enhancement of the onset temperature of the putative twist Peierls instability. The instability results in a spontaneous…

The Kekule structure of the ground state of (5,5) armchair carbon nanotube is revealed by semiempirical molecular orbital calculations. This structure has bonds with two different bond lengths, differing by 0.003 nm. The ground state has…

We consider electronic spectra of twisted carbon nanotubes and their perturbation by impurity atoms absorbed at different positions on nanotube surface within the framework of Anderson hybrid model. A special attention is given to the cases…

In carbon nanotubes, the most abundant defects, caused for example by irradiation or chemisorption treatments, are small perturbing clusters, i.e. bi-site defects, extending over both A and B sites. The relative positions of these…

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…

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…

We have studied Peierls instability in an atomically thin wire of sodium atoms using first-principles density-functional methods. A Na wire has a stable uniform linear structure over a range of inter-atomic distances. At smaller…

Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…

A generalization of the Anderson model that includes pseudo-Jahn-Teller impurity coupling is proposed to describe distortions of an endohedral impurity in a carbon nanotube. Treating the distortion within mean-field theory, spontaneous…

We present a detailed study of the lattice dynamics and electron-phonon coupling for a (3,3) carbon nanotube which belongs to the class of small diameter based nanotubes which have recently been claimed to be superconducting. We treat the…

Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…

We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…

We present a detailed study of the vibrational properties of Single Wall Carbon Nanotubes (SWNTs). The phonon dispersions of SWNTs are strongly shaped by the effects of electron-phonon coupling. We analyze the separate contributions of…

We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…

We revisit the problem of the correlation gap in (n,n) armchair carbon nanotubes, that would be metallic in the absence of electron-electron correlations. We attack the problem in the context of a Hubbard model with on-site repulsion U…

The Peierls instability in multi-channel metal nanowires is investigated. Hyperscaling relations are established for the finite-size-, temperature-, and wavevector-scaling of the electronic free energy. It is shown that the softening of…