Physical Sciences and Mathematics Commons^™

Surface Energy In Bond-Counting Models On Bravais And Non-Bravais Lattices, Tim Ryan Krumwiede

Doctoral Dissertations

Continuum models in computational material science require the choice of a surface energy function, based on properties of the material of interest. This work shows how to use atomistic bond-counting models and crystal geometry to inform this choice. We will examine some of the difficulties that arise in the comparison between these models due to differing types of truncation. New crystal geometry methods are required when considering materials with non-Bravais lattice structure, resulting in a multi-valued surface energy. These methods will then be presented in the context of the two-dimensional material graphene in a way that correctly predicts its equilibrium …

Understanding The Influence Of Non-Covalent Interactions And Nanoparticle Geometries In Carbon Based Polymer Nanocomposites, Bradley Carroll Miller

Doctoral Dissertations

Low-loading polymer nanocomposites (PNC) are an area of great interest in polymer science. As nanoparticles (NP) are typically expensive in comparison to matrix materials; the low loading regime makes the most efficient use of materials, and represents the optimum for realizing cost effective, high-performance PNCs. However, formulating effective low-loading composites is not without challenges. In addition to the typical requirement of good dispersion for efficient translation of NP properties to the bulk, low-loading composites can sometimes exhibit anomalous (non-classical) dynamics, and unpredictable properties. It is within this context that this thesis aims to examine the effects of NP geometry and …

So(8) Fermion Dynamical Symmetry In Graphene, Matthew Murphy

Chancellor’s Honors Program Projects

No abstract provided.

Theoretical Studies Of The Growth And Functionality Of Layered Materials, Wei Chen

Doctoral Dissertations

In this thesis, we present several projects on the growth and functionality of layered materials, using density functional theory (DFT) method and phenomenological modeling approach. Beyond the understanding of growth mechanisms and exploration of properties, we propose novel avenues to realize controllable growth processes and layered materials with desirable properties. The contents have three major parts:

(1) Graphene growth on Cu(111) and Ni(111) substrates. We first demonstrate that the inherent multi-orientational degeneracy of the graphene islands on Cu(111) in the early stages of nucleation could result in the prevalence of grain boundaries (GBs). Next, we propose a possible solution to …

Synthesis And Characterization Of Functionalized Nanomaterials: Heterogeneous Palladium Catalyst And Lithium-Doped Graphene Oxide, Benjamin E Estes

Doctoral Dissertations

As the Earth's population increases and natural resources decrease in supply, the development of new methods for energy storage and the efficient production of industrial chemicals becomes ever more important to humanity. The development of new nanomaterials may offer technological advances in the fields of sustainable energy production and storage, chemical production, medicine, and many others. The emerging field of nanoscience blends chemistry, physics, and engineering to create new materials that take advantage of properties found only on the nanoscale.

In this work, mesoporous silica spheres are used as a support for nanoparticles of palladium. This nanomaterial is shown to …

Theoretical Modeling Of The Formation And Functionality Of Low-Dimensional Materials, Hua Chen

Doctoral Dissertations

This dissertation presents a series of work under the topic of designing and modeling novel low-dimensional materials and structures with desired and coherent structural, electronic, and magnetic properties, using a variety of theoretical tools, including first-principles density functional theory (DFT) method, numerical Monte Carlo (MC) method, and analytical phenomenological approaches, etc. The contents are divided into three major topics:

(1) Magnetic properties of n-p codoped materials. The noncompensated n-p codoping method is proposed to increase the density of magnetic dopants in diluted magnetic semiconductors (DMS) while keeping the magnetic coupling strength, which may lead to a …

Transport And Optical Properties Of Quantized Low-Dimensional Systems, Xiaoguang Li

Doctoral Dissertations

In this thesis, we present a systematic investigation of the static and dynamic response properties of low-dimensional systems, using a variety of theoretical techniques ranging from time dependent density functional theory to the recursive Green's function method.

As typical low-dimensional systems, metal nanostructures can strongly interact with an electric field to support surface plasmons, making their optical properties extremely attractive in both fundamental and applied aspects. We have investigated the energy broadening of surface plasmons in metal structures of reduced dimensionality, where Landau damping is the dominant dissipation channel and presents an intrinsic limitation to plasmonics technology. We show that …

The Impact Of Non-Covalent Interactions On The Dispersion Of Fullerenes And Graphene In Polymers, Say Lee Teh

Masters Theses

The work presented in this dissertation attempts to form an understanding of the importance of polymer connectivity and nanoparticle shape and curvature on the formation of non-covalent interactions between polymer and nanoparticles by monitoring the dispersion of nanoparticles in copolymers containing functionalities that can form non-covalent interactions with carbon nanoparticles.

The first portion of this study is to gain a fundamental understanding of the role of electron donating/withdrawing moieties on the dispersion of the fullerenes in copolymers. UV- Vis spectroscopy and x-ray diffraction were used to quantify the miscibility limit of C60 fullerene with the incorporation of electron donor-acceptor interactions …