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A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors…
Nanotubular molecular self-aggregates are characterized by a high degree of symmetry and they are fundamental systems for light-harvesting and energy transport. While coherent effects are thought to be at the basis of their high efficiency,…
The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within…
Single wall carbon nanotubes cooled to cryogenic temperatures are outstanding electronic as well as nano-electromechanical model systems. To probe a largely unperturbed system, we measure a suspended carbon-nanotube device where the…
Carbon nanoconductors are known to have extraordinary mechanical strength and interesting magnetic properties. Moreover, nanoconductors based on one- or two-dimensional carbon allotropes display a very high current-carrying capacity and…
The structure and transport of electrolytes in nanoscale channels are known to be affected by the electronic properties of the confining walls. This influence is particularly pronounced in quasi-one-dimensional nanotubes, where the high…
We report a comprehensive study on the electrochemical performance of four different Transition Metal Oxides encapsulated inside carbon nanotubes (CNT). Irrespective of the type of oxide-encapsulate, all these samples exhibit superior…
We study the interference of interacting electrons in toroidal single-wall carbon nanotubes coupled to metallic electrodes by tunnel junctions. The dc conductance shows resonant features as a function of the gate voltage and the magnetic…
A rope of carbon nanotubes is constituted of an array of parallel single wall nanotubes with nearly identical diameters. In most cases the individual nanotubes within a rope have different helicities and 1/3 of them are metallic. In the…
Nonequilibrium quantum transport is of central importance in nanotechnology. Its description requires the understanding of strong electronic correlations, which couple atomic-scale phenomena to the nanoscale. So far, research in correlated…
The non-equilibrium tunnel transport processes are considered in a square lattice of metallic nanogranules embedded into insulating host. Based on a simple model with three possible charging states (+,-, or 0) of a granule and three kinetic…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…
We study translocation dynamics of a driven compressible semi-flexible chain consisting of alternate blocks of stiff ($S$) and flexible ($F$) segments of size $m$ and $n$ respectively for different chain length $N$ in two dimension (2D).…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
We measure the conductance of carbon nanotube peapods from room temperature down to 250mK. Our devices show both metallic and semiconducting behavior at room temperature. At the lowest temperatures, we observe single electron effects. Our…
Understanding the extent and role of inhomogeneity is a pivotal challenge in the physics of cuprate superconductors. While it is known that structural and electronic inhomogeneity is prevalent in the cuprates, it has proven difficult to…
We have studied tunneling of electrons into multi-wall carbon nanotubes. Nanotube/electrode interfaces with low transparency as well as nanotube/nanotube junctions created with atomic force microscope manipulation have been used. The…
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…