The work in this thesis demonstrates how to obtain an atomic-scale picture of a diverse set of complex surface structures observed using STM, under disparate conditions. Chapters 4−6 each represent... Show moreThe work in this thesis demonstrates how to obtain an atomic-scale picture of a diverse set of complex surface structures observed using STM, under disparate conditions. Chapters 4−6 each represent a different approach to answer the same question: How can we find out what a surface looks like at the atomic scale? By employing appropriate theoretical tools that complement the experimental conditions and measurement techniques, it is possible to compare the results from theory and experiment in an intuitive manner to obtain additional insights. Additionally, Chapter 4 shows that theoretical studies, which do not take experimental conditions into account appropriately, can lead to wrong conclusions. Show less
Organic molecules in interstellar space are important as they influence the structure of galaxies and star formations. Studying catalytic processes in space allows us to understand how molecular... Show moreOrganic molecules in interstellar space are important as they influence the structure of galaxies and star formations. Studying catalytic processes in space allows us to understand how molecular species are formed and chemically evolved in the interstellar medium and solar system objects. Quantum chemical methods, such as “Density Functional Theory” (DFT), can be employed to study the chemical pathways for the formation of molecular species, which is challenging with only observations and experiments. This thesis studies, with DFT methods, how polycyclic aromatic hydrocarbons (PAHs), the most abundant organic species in space, catalyze the formation of molecular hydrogen in the interstellar medium. Specifically, how linear PAHs become superhydrogenated and how the presence of Stone Wales defect in PAHs contributes to their catalytic activity for molecular hydrogen formation. In addition, this thesis reports the study of the catalytic activity of forsterite, a silicate mineral abundant in grains, asteroids, and meteorites. Specifically, the presence of Schottky MgO vacancy in forsterite can catalyze the C-H activation of PAHs as the first step to study the breakdown reaction of PAHs in asteroidal settings. The latter is indispensable to understand the formation of the so-called organic inventory of solar system objects. Show less
