Related papers: Non-equilibrium Steady State Conductivity in Cyclo…
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.…
Carbon allotropes built from rings of two-coordinate atoms, known as cyclo[n]carbons, have fascinated chemists for many years, but until now they could not be isolated or structurally characterized, due to their high reactivity. We…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Cyclocarbon molecules are critical in understanding the carbon structure formation and the nature of the interaction between carbon atoms. In cyclocarbons, light elements such as H, O and N may interplay with rings to form doped cyclocarbon…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Linear transport through a single-walled carbon nanotube ring (CNR), pierced by a magnetic field and capacitively coupled to a gate voltage source, is investigated starting from a model of interacting $p_z$-electrons. The dc-conductance,…
We calculate the zero temperature conductance and characteristic correlation functions of a molecule with a center of mass (CM) motion which modulates couplings to the leads. In the first model studied, the CM vibrational mode is…
The dc conductance of normal-superconducting hybrid structures is discussed. It is shown that since the Bogoliubov-DeGennes (BDG) equation does not conserve charge, its application to create a Landauer-type approach for the conductance of…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
The conductance through a serial double dot structure for which the inter-dot tunneling is stronger than the tunneling to the leads is studied using the numerical density matrix renormalization group method and analytic arguments. When the…
Using a tight-binding model, we theoretically examine the anisotropic conductivity of the nodal line semimetal of a three-dimensional Dirac electron in a single-component molecular conductor [Pd(dddt)$_2$], which consists of four molecules…
A classical model for {\em dc} transport of two dimensional electrons in a perpendicular magnetic field and under strong irradiation is considered. We demonstrate that, near the cyclotron resonance condition, and for {\em linear}…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
Spin-dependent coherent quantum transport through carbon nanotubes (CNT) is studied theoretically within a tight-binding model and the Green's function partitioning technique. End-contacted metal/nanotube/metal systems are modelled and next…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
The conductance of {\em cis/trans} isomers of stilbene molecules connected to armchair single wall carbon nanotubes is studied in the Landauer formalism combined with a density-functional based approach. For a given arrangement of the…