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Full-Text Articles in Physical Sciences and Mathematics
Quantum Chemical Studies For The Engineering Of Metal Organic Materials, Hector Javier Rivera Jacquez
Quantum Chemical Studies For The Engineering Of Metal Organic Materials, Hector Javier Rivera Jacquez
Electronic Theses and Dissertations
Metal Organic Materials (MOM) are composed of transition metal ions as connectors and organic ligands as linkers. MOMs have been found to have high porosity, catalytic, and optical properties. Here we study the gas adsorption, color change, and non-linear optical properties of MOMs. These properties can be predicted using theoretical methods, and the results may provide experimentalists with guidance for rational design and engineering of novel MOMs. The theory levels used include semi-empirical quantum mechanical calculations with the PM7 Hamiltonian and, Density Functional Theory (DFT) to predict the geometry and electronic structure of the ground state, and Time Dependent DFT …
A Theoretical And Experimental Investigation Of The Physical And Chemical Properties Of Solid Nanoscale Interfaces, Jeronimo Matos
A Theoretical And Experimental Investigation Of The Physical And Chemical Properties Of Solid Nanoscale Interfaces, Jeronimo Matos
Electronic Theses and Dissertations
With the emerging interest in nanoscale materials, the fascinating field of surface science is rapidly growing and presenting challenges to the design of both experimental and theoretical studies. The primary aim of this dissertation is to shed some light on the physical and chemical properties of selected nanoscale materials at the interface. Furthermore, we will discuss the effective application of cutting edge theoretical and experimental techniques that are invaluable tools for understanding the systems at hand. To this effect, we use density functional theory (DFT) with the inclusion of van der Waals (vdW) interactions to study the effect of long-range …
Theoretical And Computational Studies Of Diffusion Of Adatom Islands And Reactions Of Molecules On Surfaces, Syed Islamuddin Shah
Theoretical And Computational Studies Of Diffusion Of Adatom Islands And Reactions Of Molecules On Surfaces, Syed Islamuddin Shah
Electronic Theses and Dissertations
The work presented in this dissertation focuses on the study of post deposition spatial and temporal evolution of adatom islands and molecules on surfaces using ab initio and semiemperical methods. It is a microscopic study of the phenomena of diffusion and reaction on nanostructured surfaces for which we have developed appropriate computational tools, as well as implemented others that are available. To map out the potential energy surface on which the adatom islands and molecules move, we have carried out ab initio electronic structure calculations based on density functional theory (DFT) for selected systems. For others, we have relied on …
Theoretical Studies Of Nanostructure Formation And Transport On Surfaces, Maral Aminpour
Theoretical Studies Of Nanostructure Formation And Transport On Surfaces, Maral Aminpour
Electronic Theses and Dissertations
This dissertation undertakes theoretical and computational research to characterize and understand in detail atomic configurations and electronic structural properties of surfaces and interfaces at the nano-scale, with particular emphasis on identifying the factors that control atomic-scale diffusion and transport properties. The overarching goal is to outline, with examples, a predictive modeling procedure of stable structures of novel materials that, on the one hand, facilitates a better understanding of experimental results, and on the other hand, provide guidelines for future experimental work. The results of this dissertation are useful in future miniaturization of electronic devices, predicting and engineering functional novel nanostructures. …