相关论文: Atomic level understanding of site-specific intera…

Surface confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, for devices generally requiring low conductivity substrates,…

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…

Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…

Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of…

Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…

We report on a atomistic theory of electronic structure and optical properties of a single InAs quantum dot grown on InP patterned substrate. The spatial positioning of individual dots using InP nano-templates results in a quantum dot…

Surface fluorination of TiO$_2$ (F-TiO$_2$) has complicate photocatalytic behavior in degradation of organic compounds. This work attempts to establish an elegant scenario based on the band model to understand this behavior. Density…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…

The effect that dipole-dipole interactions have on the magneto-optical (MO) properties of magnetoplasmonic dimers is theoretically studied. The specific plasmonic versus magnetoplasmonic nature of the dimer's metallic components and their…

By means of ab-initio time dependent density functional theory calculations carried out on an prototypical hybrid plasmonic device (two metallic nanoparticles bridged by a one-atom junction), we demonstrate the strong interplay between…

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…

We consider a simple cubic array of metallic nanoparticles supporting extended collective plasmons that arise from the near-field dipolar interaction between localized surface plasmons in each nanoparticle. We develop a fully analytical…

Great emphasis is placed on the development of integrated approaches for the synthesis and the characterization of ad hoc nanostructured platforms, to be used as templates with controlled morphology and chemical properties for the…

The discovery of correlated states in moire materials has challenged the established methods of projecting interactions into a local Wannier basis due to topological obstructions that manifest in extended interactions. This difficulty can…

The unique properties of spin-polarized surface or edge states in topological insulators (TIs) make these quantum coherent systems interesting from the point of view of both fundamental physics and their implementation in low power…

Plasmons in atomically thin materials offer a compelling route to trigger nonlinear light-matter interactions through extreme optical confinement in the two-dimensional (2D) limit. However, optical nonlocality in plasmons is typically…