相关论文: Substrate-adsorbate coupling in CO-adsorbed copper
The acoustic properties of a porous sheet of medium resistivity backed by a rigid plate in which are embedded a periodic set of circular inclusions is investigated. Such a structure behaves like a multi-component diffraction gratings.…
When molecules whose collision induced vibrational decay rates are small are probed by molecular absorption spectroscopic (MAS) techniques the absorption signal can, under certain conditions, be reduced and distorted. The reason has been…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
The wetting and filling properties of a fluid adsorbed on a solid grooved substrate are studied by means of a microscopic density functional theory. The grooved substrates are modelled using a solid slab, interacting with the fluid…
Excitation energy transfer is crucially involved in a variety of systems. During the process, the non-Condon vibronic coupling and the surrounding solvent interaction may synergetically play important roles. In this work, we study the…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
The coupling of atomic vibrations to electronic excitations - traditionally understood to be a source of energy loss in semiconductors - has recently been explored in photosynthetic light harvesting as a means to circumvent dissipation by…
We investigate the phase diagram of a two-component associating fluid mixture in the presence of selectively adsorbing substrates. The mixture is characterized by a bulk phase diagram which displays peculiar features such as closed loops of…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
We theoretically analyze dissociation of a harmonically trapped Bose-Einstein condensate of molecular dimers and examine how the spatial inhomogeneity of the molecular condensate affects the conversion dynamics and the atom-atom pair…
Time-resolved vibrational spectroscopy constitutes an invaluable experimental tool for monitoring hot-carrier induced surface reactions. However, the absence of a full understanding on the precise microscopic mechanisms causing the…
The experimental line shape broadening observed in adsorbate diffusion on metal surfaces with increasing coverage is usually related to the nature of the adsorbate-adsorbate interaction. Here we show that this broadening can also be…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
We report density functional theory plus exact diagonalization of the multi-orbital Anderson impurity model calculations for the Co adatom on the top of Cu(001) surface. For the Co atom $d$-shell occupation $n_d \approx$ 8, a singlet…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
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…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
We study phase conjugation in a nonlinear composite slab when the counter propagating pump waves are completely absorbed by means of coherent perfect absorption. Under the undepleted pump approximation the coupling constant and the phase…