Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study
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Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
The quantum state-resolved reactivity S0 of SiH4 on Si(100)-2x1 has been measured for the first time for two vibrationally excited Si-H stretch local mode states (|2000> and |1100>) as well the ground state S0 as a function of translational energy En and s ...
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O stretching frequenci ...
A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...
Detailed neutron powder diffraction (NPD) expts. were carried out on the parent and CO2 adsorbed Mg-MOF-74 (MOF: metal-org. framework). Data collected at low temp. revealed two CO2 adsorption sites on the pore surface and multiple changes in the framework ...
It is commonly believed that organic molecules are physisorbed on the ideal nonpolar surfaces of wide band gap insulators with limited variation in the electronic properties of the adsorbate molecule. On the basis of first principles calculations within de ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
The interfaces: K/Cu(115) and CO/Cu(115) have been characterized using surface sensitive techniques, including low energy electron diffraction and photoelectron spectroscopy. K adatoms show tendency to occupy the sites close to the step edges. At low tempe ...
In this work, I present the results of my studies on the state-resolved reactivity of silane (SiH4) on the Si(100)-(2x1) surface. The results demonstrate a co-existence of both a direct and a precursor mediated mechanisms for the dissociative chemisorption ...
The adsorption of trimesic acid (TMA) on Cu(110) has been studied in the temperature range between 130 and 550 K and for coverages up to one monolayer. We combine scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), reflection absor ...