Related papers: Strain, Anharmonicity and Finite-Size Effects on t…
Carbyne, an infinite linear chain of carbon atoms, is the truly one-dimensional allotrope of carbon. While ideal carbyne and its fundamental properties have remained elusive, carbyne-like materials like carbyne chains confined inside carbon…
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…
Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large…
Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…
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…
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…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
Anharmonicity of the inter-atomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for highly-strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is…
Disorder hyperuniformity (DHU) is a recently discovered exotic state of many-body systems that possess a hidden order in between that of a perfect crystal and a completely disordered system. Recently, this novel DHU state has been observed…
Carbyne, i.e. an infinitely long linear carbon chain (LCC), has been at the focus of a lot of research for quite a while, yet its optical, electronic, and vibrational properties have only recently started to become accessible experimentally…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
We proved earlier that in the strained monoatomic chains with Lennard-Jones potential there can exist an equilibrium static bi-structure, which corresponds to N - 1 equal short interatomic bonds and one long bond with inversion in its…
The atomic dynamics of linear chains embedded in a crystalline matrix or adsorbed on its surface is studied. A linear chain formed by substitutional impurities in a surface layer and at the same time offsetting from this layer was analyzed…
Organic Quantum Chains (OQCs) represent a newly synthesized class of carbon-based nanostructures whose quasi-one-dimensional nature gives rise to unconventional electronic and transport phenomena. Here we investigate the electronic and…
The study of high-harmonic generation in confined quantum systems is vital to establishing a complete physical picture of harmonic generation from atoms and molecules to bulk solids. Based on a multilevel approach, we demonstrate how…
We investigate the electronic instabilities in carbon nanotubes (CNs), looking for the break-down of the one dimensional Luttinger liquid regime due to the strong screening of the long-range part of the Coulomb repulsion. We show that such…
A theoretical model is provided to address the parameters influencing the electronic properties of kink-structured carbon chain at 0K. It is studied by the principle of DFT and solving the numerical 1D time-independent Schr\"odinger…
We study the influence of structural lattice fluctuations on the elastic electron transport in single-wall carbon nanotubes within a density-functional-based scheme. In the linear response regime, the linear conductance is calculated via…