Related papers: Computational Determination of the Electronic Stru…
Graphene quantum dots (GQD's) have optical properties which are very different from those of an extended graphene sheet. In this Article we explore how the size, shape and edge--structure of a GQD affect its optical conductivity. Using…
The impact of the edges and presence of dopants to the work function (WF) of graphene nanoribbons (GNR) and nanoflakes was studied by an ab initio approach. The strong dependence of the WF upon the GNR structure was found and a promising…
The Hamiltonian for nanocones with curvature induced spin orbit coupling have been derived. The effect of curvature induced spin orbit coupling on the electronic properties of graphitic nanocones is considered. Energy spectra for different…
The electronic properties of nanoscale quantum dots are reviewed. The similarities and differences between these `artificial atoms' and real atoms are discussed and, in particular, the effect of electron correlations is examined. It is…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-junctions. Our analysis shows that functionalization can be…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Graphene nanoribbons (GNRs) are a family of one-dimensional (1D) materials carved from graphene lattice. GNRs possess high mobility and current carrying capability, sizable bandgap, and versatile electronic properties tailored by the…
Graphene nanoribbons (GNRs) are a novel and intriguing class of materials in the field of nanoelectronics, since their properties, solely defined by their width and edge type, are controllable with high precision directly from synthesis.…
In this Thesis we examine the interplay between the encoding of information in quantum systems and their geometrical and topological properties. We first study photonic qubit probes of space-time curvature, showing how gauge-independent…
The graphene and phosphorene nanostructures have a big potential application in a large area of actuals research in physics. However, their methods of synthesis still do not allow the production of perfect materials with an intact molecular…
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
Quantum computers have the potential to efficiently solve problems in logistics, drug and material design, finance, and cybersecurity. However, millions of qubits will be necessary for correcting inevitable errors in quantum operations. In…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
This brief review discusses electronic properties of mesoscopic graphene-based structures. These allow controlling the confinement and transport of charge and spin; thus, they are of interest not only for fundamental research, but also for…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Semiconductor quantum dots integrated with ultrafast spectroscopy technology are prime candidates for building scalable architectures for Quantum Information Processing. In this review paper we survey the current state of theoretical…