相关论文: Density Functional Tight-Binding Captures Plasmon-…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
It is well known that plasmons in bulk metals cannot be excited by direct photoabsorption, that is, by coupling of volume plasmons to light. Here we demonstrate that the situation in nanoclusters of the same metals is entirely different. We…
Using first-principles density functional theory calculations in combination with the climbing-image nudged elastic band method, we investigated the adsorption, desorption, and diffusion of atomic chlorine and molecular chlorine on the Al…
All light has structure, but only recently it has become possible to construct highly controllable and precise potentials so that most laboratories can harness light for their specific applications. In this chapter, we review the emerging…
We study the ultrafast structural dynamics, in response to electronic excitations, in heterostructures composed of Au$_{923}$ nanoclusters on thin-film substrates with the use of femtosecond electron diffraction. Various forms of atomic…
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…
Energetic and optical properties of plasmonic nanocrystals strongly depend on their sizes, shapes, and composition. Whereas using plasmonic nanoparticles in biotesting has become routine, applications of plasmonics in energy are still early…
In this article we present a new diagnostic approach utilizing flow-cytometry to study compounds of nanoparticle samples in solution by analysis of their scattering patterns retrieved from the cytometric measurements. As a specific…
Controlling the transport, trapping, and filtering of nanoparticles is important for many applications. By virtue of their weak response to gravity and their thermal motion, various physical mechanisms can be exploited for such operations…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
We deal with the photoacoustic imaging modality using dielectric nanoparticles as contrast agents. Exciting the heterogeneous tissue, localized in a bounded domain $\Omega$, with an electromagnetic wave, at a given incident frequency,…
The electronic structure of a single Na monolayer on the surface of single-crystal HfSe$_2$ is investigated using angle-resolved photoemission spectroscopy. We find that this system exhibits an almost perfect "nearly-free-electron" behavior…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending…
Electrical pulse stimulation drives many important physical phenomena in condensed matter as well as in electronic systems and devices. Often, nanoscopic and mesoscopic mechanisms are hypothesized, but methods to image electrically driven…
The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures…
Light-matter interactions are of fundamental scientific and technological interest. Ultrafast electron microscopy and diffraction with combined femtosecond-nanometer resolution elucidate the laser-induced dynamics in structurally…
Recent advances in the experimental growth and control of disordered thin films, heterostructures, and interfaces provide a fertile ground for the observation and characterisation of the collective superconducting excitations emerging below…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…