We have developed theoretical methods to calculate photoinduced electron dynamics in nanostructured materials such as nanoparticles, quantum-dot arrays, and adsorbate-surface systems. Specifically, we have developed generalized theory of a light-matter interaction beyond a dipole approximation on the basis of the multipolar Hamiltonian with the aim of understanding the near-field excitation of ...

Four sulfur-containing compounds important to tropospheric chemistry have been examined at the vapor/H2O and vapor/D2O interfaces. These adsorbates, DMS, DMSO, DMSO2, and DMSO3, were studied by surface tension and vibrational sum-frequency spectroscopy (VSFS). Each adsorbate is surface active and each orients with the hydrophobic methyl groups pointed out of the plane of the interface. Their in...

The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density-functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of substrate–adsorbate coupling. This coupling is found to have a significant effect on the vibrational modes, particularly the in-plane frustrated translation, which ...

As models for substances adsorbed within amorphous solid matrices, we consider mixtures of spheres with either hard or ideal interactions where several (matrix) components are quenched and the remaining (adsorbate) components are equilibrated. We propose a density-functional theory, based on the exact zero-dimensional limit, which treats both matrix and adsorbate components on the level of the ...

This paper is concerned with the adsorbate-induced phase transition model on a catalytic surface introduced by Hildebrand et al [2] and Mikhailov et al [3, 7]. They showed that microreactors with submicroreactor and nanometer sizes may spontaneously develop in surface chemical reactions by a non-equilibrium selforganization process. The self-organized micrometers represent localized structure r...

Supported particles are easily accessible as standard materials used in heterogeneous catalysis and photocatalysis. This article addresses our exemplary studies on the integration of supported nanoparticles into their solid support, namely gold nanoparticles into zinc oxide sub-micrometer spheres, by energy controlled pulsed laser melting in a free liquid jet. This one-step, continuous flow-thr...