Related papers: Ab-initio electron transport calculations of carbo…
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,…
Long, stable and free-standing linear atomic carbon wires have been carved out from graphene recently [Meyer et al: Nature (London) 2008, 454, 319; Jin et al: Phys: Rev: Lett: 2009, 102, 205501]. They can be considered as the extremely…
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…
Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…
We study the energetics, the electronic structure, and the ballistic transport of an infinite Au monatomic chain with an adsorbed CO molecule. We find that the bridge adsorption site is energetically favored with respect to the atop site,…
Carbon, being one of the most versatile elements of the periodic table, forms solids and molecules with often unusual properties. Recently, a novel family of three-dimensional graphitic carbon structures, the so-called hyperhoneycomb…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
Fullerene functionalized carbon nanotubes -- NanoBuds -- form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the…
Based on first-principles approaches, we study the ballistic phonon transport properties of finite monatomic carbon chains stretched between graphene nanoribbons, an $sp$-$sp^2$ hybrid carbon nanostructure that has recently seen significant…
As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab-initio total-energy…
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…
We report a technique which allows self-assembly of conducting nanoparticles into long continuous chains. Transport properties of such chains have been studied at low temperatures. At low bias voltages, the charges are pinned and the chain…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have…
An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin {\it et al.}, Phys. Rev. Lett. {\bf 102}, 205501 (2009). We present {\it ab initio} results for the electron transport…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
Ab initio calculations show that the conductance of short monatomic carbon chain can be dramatically modified by adhering a single H, N, or O atom to the chain. For example, the conductance of the pristine chain gets about two orders of…
A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…