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The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
Carbon nanotubes bridge the molecular and crystalline quantum worlds, and their extraordinary electronic, mechanical and optical properties have attracted enormous attention from a broad scientific community. We review the basic principles…
This work summarizes recent progress on the thermal transport properties of three-dimensional (3D) nanostructures, with an emphasis on experimental results. Depending on the applications, different 3D nanostructures can be prepared or…
This chapter deals with the fundamental properties of polymer nanocomposites (PNC) and their characteristics that play a significant role in deciding their capability for the advanced energy storage device. The various synthesization…
As technology continues to evolve, the demand for renewable and sustainable energy continues to grow. As the use of renewable energies, specifically photovoltaics, is continually being adopted and incorporate into everyday life, 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 recent years, many new materials have been developed and prepared to improve the performance of light-harvesting technologies and to develop new and attractive applications. The problem of stability of long-term operation of various…
Nanocarbons are an important class of energy materials and one relevant application is for the nitrogen reduction reaction, i.e., the direct synthesis of NH3 from N2 and H2O via photo- and electrocatalytic approaches. Ammonia is also a…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
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…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
A 1D model study of charge transport in nano-devices is made by comparing multi-configuration time dependent Hartree-Fock and frozen core calculations. The influence of exchange and Coulomb correlation on the tunneling current is…
Colloidal nanoparticles developed as interesting objects to establish two- or three-dimensional super-structures with properties not known from conventional bulk materials. Beyond, the properties can be tuned and quantum effects can be…
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…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar…