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Full-Text Articles in Physical Sciences and Mathematics
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. …