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Full-Text Articles in Physics

A Theoretical Investigation Of Small Organic Molecules On Transition Metal Surfaces, Walter Malone May 2019

A Theoretical Investigation Of Small Organic Molecules On Transition Metal Surfaces, Walter Malone

Electronic Theses and Dissertations

With the ever growing number of proposed desnity functional theory (DFT) functionals it becomes necessary to thoroughly screen any new method to determine its merit. Especially relevant methods include a proper description of the van der Waals (vdW) interaction, which can prove vital to a correct description of a myriad of systems of technological importance. The first part of this dissertation explores the utility of several vdW-inclusive DFT functionals including optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, rPW86-vdW2, and SCAN+rVV10 by applying them to model systems of small organic molecules, pyridine and thiophene, on transition metal surfaces. Overall, we find the optB88-vdW ...


Chemistry And Dissipation At Mineral Surfaces In The Space Environment, William Tucker May 2019

Chemistry And Dissipation At Mineral Surfaces In The Space Environment, William Tucker

Electronic Theses and Dissertations

The composition and morphology of mineral surfaces is known to play an important role in various phenomena relevant to planetary science. For example, the synthesis and processing of complex organics likely occurs at mineral surfaces strongly affected by the space environment. Furthermore, the dissipative and adhesive properties of dust grains may depend strongly on the chemical state of the surface including the presence of dangling bonds, adsorbates, and radicals. In this dissertation, experimental results are first presented which demonstrate that mineral grains subjected to high temperatures in a reducing environment lead to iron nanoparticles which are strongly catalytic for the ...


Resonant Anisotropic Emission In Rabbitt Spectroscopy, Bejan M. Ghomashi Jan 2018

Resonant Anisotropic Emission In Rabbitt Spectroscopy, Bejan M. Ghomashi

Honors Undergraduate Theses

A variant of RABBITT pump-probe spectroscopy in which the attosecond pulse train comprises both even and odd harmonics of the fundamental IR probe frequency is explored to measure time-resolved photoelectron emission in systems that exhibit autoionizing states. It is shown that the group delay of both one-photon and two-photon resonant transitions is directly encoded in the energy-resolved photoelectron anisotropy as a function of the pump-probe time-delay. This principle is illustrated for a 1D model with symmetric zero-range potentials that supports both bound states and shape-resonances. The model is studied using both perturbation theory and solving the time-dependent Schodinger equation on ...


Development Of A Compact Broadband Optical Parametric Oscillator For Ultra-Sensitive Molecular Detection, Sean O. Crystal Jan 2017

Development Of A Compact Broadband Optical Parametric Oscillator For Ultra-Sensitive Molecular Detection, Sean O. Crystal

Honors Undergraduate Theses

Every gas molecule has a unique absorption spectrum that can be captured using optical spectroscopy to identify an unknown sample's composition. Frequency combs systems can provide an extremely broad mid-infrared spectrum that is very useful for molecular detection. A degenerate optical parametric oscillator (OPO) was built to generate the down-converted and shifted frequency comb spectrum. This system utilizes an ultra-short pulse 1.56┬Ám pump laser and a never before used orientation patterned gallium-phosphide crystal. Periodically polled lithium niobate (PPLN), Gallium Arsenide (GaAs) and Gallium Phosphide are all crystals used to accomplish this task. GaP, in comparison to PPLN, has ...


Theoretical And Computational Studies Of The Electronic, Structural, Vibrational, And Thermodynamic Properties Of Transition Metal Nanoparticles, Ghazal Shafai Erfani Jan 2015

Theoretical And Computational Studies Of The Electronic, Structural, Vibrational, And Thermodynamic Properties Of Transition Metal Nanoparticles, Ghazal Shafai Erfani

Electronic Theses and Dissertations

The main objective of this dissertation is to provide better understanding of the atomic configurations, electronic structure, vibrational properties, and thermodynamics of transition metal nanoparticles and evaluate the intrinsic (i.e. size and shape) and extrinsic (i.e. ligands, adsorbates, and support) effects on the aforementioned properties through a simulational approach. The presented research provides insight into better understanding of the morphological changes of the nanoparticles that are brought about by the intrinsic factors as well as the extrinsic ones. The preference of certain ligands to stabilize specific sizes of nanoparticles is investigated. The intrinsic and extrinsic effects on the ...


Attosecond Transient Absorption Spectroscopy Of Atoms And Molecules, Yan Cheng Jan 2015

Attosecond Transient Absorption Spectroscopy Of Atoms And Molecules, Yan Cheng

Electronic Theses and Dissertations

One of the most fundamental goals of attosecond science is to observe and to control the dynamic evolutions of electrons in matter. The attosecond transient absorption spectroscopy is a powerful tool to utilize attosecond pulse to measure electron dynamics in quantum systems directly. In this work, isolated single attosecond pulses are used to probe electron dynamics in atoms and to study dynamics in hydrogen molecules using the attosecond transient absorption spectroscopy technique. The target atom/molecule is first pumped to excited states and then probed by a subsequent attosecond extreme ultraviolet (XUV) pulse or by a near infrared (NIR) laser ...