Related papers: Electronic properties of linear carbon chains: res…
Ultra long linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes, and they show a promising new route to one--atom--wide semiconductors with a direct band gap. Theoretical…
Based on first-principles calculations we revealed fundamental properties of infinite and finite size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic moments at atomic…
The first electrical conductivity measurements of monoatomic carbon chains are reported in this study. The chains were obtained by unraveling carbon atoms from graphene ribbons while an electrical current flowed through the ribbon and,…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
A simple formula for correlation energy $E_c$ of the $\pi$ electron systems is obtained under an approximation for the electron-electron interactions. This formula is related directly to square of the bond order matrix and the…
We study the conductance of an interconnect between two graphene leads formed by a single-atom carbon chain. Its dependence on the chemical potential and the number of atoms in the chain is qualitatively different from that in the case of…
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…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms. Meanfield results…
We propose a scheme for realizing the continuously tunable spectrum based on monatomic carbon chains. By hybrid density functional calculations, we first show that the direct band gap of monatomic carbon chains change continuously from 1.58…
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space…
This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining…
The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $\Gamma$ point, and it has a value of…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
A systematic field-emission study has been carried out on different types of two-dimensional carbons in ultrahigh vacuum with the cathode-anode distance ranging from near-contact to about 124 nm. An analytical model has been developed to…
Linear chains of carbon atoms have been proposed as the electron emitting structures of open tip carbon nanotubes subject to an electric field. To better understand the implications of the results of Smalley and collaborators, the…
We show that the energy gap for the BCS gap equation is $ \Xi = \mu \left( 8 e^{-2} + o(1)\right) \exp\left( \frac{\pi}{2\sqrt{\mu} a}\right) $ in the low density limit $\mu \to 0$. Together with the similar result for the critical…
We present many-body \textit{ab initio} calculations of the electronic and optical properties of semiconducting zigzag carbon nanotubes under uniaxial strain. The GW approach is utilized to obtain the quasiparticle bandgaps and is combined…