Physical Sciences and Mathematics Commons^™

Applying Computational Methods To Interpret Experimental Results In Tribology And Enantioselective Catalysis, Michael Garvey

Theses and Dissertations

Computational methods are rapidly becoming a mainstay in the field of chemistry. Advances in computational methods (both theory and implementation), increasing availability of computational resources and the advancement of parallel computing are some of the major forces driving this trend.

It is now possible to perform density functional theory (DFT) calculations with chemical accuracy for model systems that can be interrogated experimentally. This allows computational methods to supplement or complement experimental methods. There are even cases where DFT calculations can give insight into processes and interactions that cannot be interrogated directly by current experimental methods.

This work presents several examples …

Growth Of Zno Thin Films On Polar Oxide Surfaces By Atomic Layer Deposition, Kallol Pradhan

Theses and Dissertations

Polar heterointerfaces of MgO(111) and the II-VI semiconductor ZnO are of technological interest for transparent conducting electrode applications. Growth and structure of thin films on polar surfaces can be different than on non-polar surfaces due to the large surface energy of polar surfaces. We have grown ZnO on unreconstructed MgO(111)-(1x1)-OH terminated and reconstructed MgO(111)-(√3x√3)R30° polar oxide surfaces using atomic layer deposition. A homemade UHV-interfaced viscous-flow atomic layer deposition (ALD) reactor with in-situ quartz crystal monitor was used to grow ZnO thin films on the MgO(111) substrates. Surface morphology studies revealed that the surface roughness increases with ZnO film thickness and …

Probing Bonding And Dynamics At Heterogeneous Adsorbate/Graphene Interfaces, Eric Charles Mattson

Theses and Dissertations

Graphene-based materials are becoming an astoundingly promising choice for many relevant technological and environmental applications. Deriving graphene from the reduction of graphene oxide (GO) is becoming a popular and inexpensive route toward the synthesis of these materials. While the desired product from GO reduction is pristine graphene, defects and residual oxygen functional groups inherited from the parent GO render reduced graphene oxide (RGO) distinct from graphene. In this work, the structure and bonding for GO and RGO is investigated to the end of a working understanding of the composition and properties of these materials. In situ selected area electron diffraction …