相关论文: Book Chapter 1: Theory of size, confinement and ox…

This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…

Extending the recently-developed bond-order-length-strength (BOLS) correlation mechanism [Sun CQ, Prog Solid State Chem 2007, 35, 1-159] to the pressure domain has led to atomistic insight into the phase stability of nanostructures under…

Electronic structures for InxGa1-xAs nanowires with [100], [110], and [111] orientations and critical dimensions of approximately 2 nm are treated within the framework of density functional theory. Explicit band structures are calculated…

The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes of the crystal structure, we show how the bands and density of states are…

We examine the impact of quantum confinement on the interaction potential between two charges in two-dimensional semiconductor nanosheets in solution. The resulting effective potential depends on two length scales, namely the thickness $d$…

The aim of this Chapter is to provide an account of recent advances in the first-principles modeling of ferroelectric oxide nanostructures. Starting from a microscopic description of ferroelectricity in bulk materials and considering then,…

The structure of thin terminated Bi(1 1 1) films of approximately 1 nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the…

Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…

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…

The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…

Nanoporous materials are characterized by their complex porous morphology illustrated by the presence of a solid network and voids. The fraction of these voids is characterized by the porosity of the structure, which influences the bulk…

This volume provides a detailed account of bosonization. The first part of the book examines the technical aspects of bosonization including one-dimensional fermions, the Gaussian model, the structure of Hilbert space in conformal theories,…

Recent progress in nanotechnology enables us to utilize the elastic strain engineering, the emerging technology capable of controlling the physio-chemical properties of materials via externally-imposed elastic strains, for hard materials.…

We investigated the mechanism of Na/Ta(110) and Ta/Na(110) interfaces using a combination of bond band barrier (BBB) and zone selective electron spectroscopy (ZES) correlation. We found that 7/9 ML and 8/9 ML Ta metal on a Na(110) surface…

We propose that one of the best grounds for the materials design from the viewpoint of {\it electron correlation} such as ferromagnetism, superconductivity is the atomically controlled nanostructures and heterointerfaces, as theoretically…

Electronic many-body correlation effects in one-dimensional (1D) systems such as carbon nanotubes have been predicted to modify strongly the nature of photoexcited states. Here we directly probe this effect using broadband elastic light…

The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…

The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…

In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…

I. Introduction (Preface, Basic properties of semiconductor nanostructures). II. Theory of Coulomb-blockade oscillations (Periodicity of the oscillations, Amplitude and lineshape). III. Experiments on Coulomb-blockade oscillations (Quantum…