Related papers: First-Principles Study on Electron-Conduction Prop…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
We present a comparative study of high carrier density transport in mono-, bi-, and trilayer graphene using electric-double-layer transistors to continuously tune the carrier density up to values exceeding 10^{14} cm^{-2}. Whereas in…
We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…
Increasing the luminosity of relativistic hadron beams is critical for the advancement of nuclear physics. Coherent electron cooling (CEC) promises to cool such beams significantly faster than alternative methods. We present simulations of…
We report an insulator-metal-insulator transition in films of five metal phthalocyanines (MPc) doped with alkali atoms. Electrical conduction measurements demonstrate that increasing the alkali concentration results in the formation of a…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
We investigate transport in a granular metallic system at large tunneling conductance between the grains, $g_T\gg 1$. We show that at low temperatures, $T\leq g_T\delta $, where $\delta$ is the single mean energy level spacing in a grain,…
We present first-principles band calculations as well as structural optimization of the orthorhombic K$_1$C$_{60}$ polymerized phase. We found three-dimensional inter-fullerene bonding/anti-bonding characters consisting of $t_{1u}$…
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…
Band structures of C60-polymers are studied changing conjugation conditions and the electron number. We use a Su-Schrieffer-Heeger type semiempirical model. In the neutral C60-polymer, electronic structures change among direct-gap insulator…
In the work, a modified effective medium theory is constructed for calculating the effective properties of thermoelectric composites with different values of percolation thresholds. It is shown that even at concentrations beyond the…
We consider electronic structure and superconductivity aspects in field-doped polyacenes (PA) and C60. Within a modified Thomas-Fermi approach for typical experimental values of the surface charge density the injected charge is confined to…
By carrying out density functional theory (DFT) analysis within the Keldysh non-equilibrium Green's function (NEGF) framework, we investigate the quantum transport properties of Au-C60-Au molecular junctions from the first principles. We…
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and…
To understand the phenomenon of fullerene growth during its synthesis, an attempt is made to model a minimum energy growth route using a semi-empirical quantum mechanics code. C2 addition leading to C60 was modelled and three main routes,…
We study the transport properties of a quasi-two-dimensional diffusive normal metal film attached to a superconductor. We demonstrate that the properties of such films can essentially differ from those of quasi-one-dimensional systems: in…
We analyze spin-dependent energetics and conductance for one dimensional (1D) atomic carbon wires consisting of terminal magnetic (Co) and interior nonmagnetic (C) atoms sandwiched between gold electrodes, obtained employing…
The cuprate superconductors and certain organic conductors exhibit transport which is qualitatively anisotropic, yet at the same time other properties of these materials strongly suggest the existence of a Fermi surface and low energy…
We numerically study the ground state properties of endohedrally confined hydrogen (H) or helium (He) atom by a molecule of C$_{60}$. Our study is based on Diffusion Monte Carlo method. We calculate the effects of centered and small…
We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…