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Full-Text Articles in Physics

A Hydrogen-Bond Stabilized Mechanism Of Oxygen Evolution In Photosystem Ii: A Proposed Computational Experiment, Christopher King Jan 2019

A Hydrogen-Bond Stabilized Mechanism Of Oxygen Evolution In Photosystem Ii: A Proposed Computational Experiment, Christopher King

Undergraduate Theses and Professional Papers

The ability of plants to take in water and release oxygen into the atmosphere is crucial to the survival of life on Earth. During photosynthesis, water is oxidized to O2 (dioxygen) at the Oxygen Evolving Complex (OEC) of Photosystem II. Structurally, the OEC resembles a box with an open lid, consisting of metal atoms (four manganese and one calcium) bridged by oxygen atoms. The mechanism of action of this complex, however, is not well understood. Various mechanisms have been proposed in recent years to explain how the OEC oxidizes water to dioxygen, but all of these mechanisms contain gaps ...


Electronic And Magnetic Properties Of Carbon-Based And Boron-Based Nano Materials, Rosi Gunasinghe May 2017

Electronic And Magnetic Properties Of Carbon-Based And Boron-Based Nano Materials, Rosi Gunasinghe

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

The structural and electronic properties of covalently and non-covalently functionalized graphene are investigated by means of first-principles density-functional-theory. The electronic characteristics of non-covalently functionalized graphene by a planar covalent organic framework (COF) are investigated. The aromatic central molecule of the COF acts as an electron donor while the linker of the COF acts as an electron acceptor. The concerted interaction of donor acceptor promotes the formation of planar COF networks on graphene. The distinctive electronic properties of covalently functionalized fluorinated epitaxial graphene are attributed to the polar covalent C–F bond. The partial ionic character of the C–F bond ...


First Principles Studies Of Magnetic Oxides, Spin-Driven Ferroelectricity, And The Effect Of Polarization In The Chemistry Of Functional Heterointerfaces, Diomedes Saldana-Greco Jan 2016

First Principles Studies Of Magnetic Oxides, Spin-Driven Ferroelectricity, And The Effect Of Polarization In The Chemistry Of Functional Heterointerfaces, Diomedes Saldana-Greco

Publicly Accessible Penn Dissertations

Achieving accurate description and understanding of the chemical and physical properties of complex materials enables the further development of their technological applications. Employing density functional theory (DFT) with rotationally invariant Hubbard corrections, we present an extensive study of binary manganese oxides modeling their noncollinear spin patterns and computing their electronic structures in agreement with experimental results. Leveraging on our success in predicting accurately magnetic properties, we explore the noncollinear cycloidal magnetic order in CaMn$_{7}$O$_{12}$, which breaks inversion symmetry generating one of the largest spin-driven ferroelectric polarizations measured to date. Based on a generalized spin-current model ...


Sulfur-Induced Structural Motifs On Copper And Gold Surfaces, Holly Walen Jan 2016

Sulfur-Induced Structural Motifs On Copper And Gold Surfaces, Holly Walen

Graduate Theses and Dissertations

The interaction of sulfur with copper and gold surfaces plays a fundamental role in important phenomena that include coarsening of surface nanostructures, and self-assembly of alkanethiols. Here, we identify and analyze unique sulfur-induced structural motifs observed on the low-index surfaces of these two metals. We seek out these structures in an effort to better understand the fundamental interactions between these metals and sulfur that lends to the stability and favorability of metal-sulfur complexes vs. chemisorbed atomic sulfur.

We choose very specific conditions: very low temperature (5 K), and very low sulfur coverage (≤ 0.1 monolayer). In this region of temperature-coverage ...


Density Functional Theory And The Calculation Of Tcmg2O4 Spinel Lattice Parameters, Jon Karlo Macias Mar 2013

Density Functional Theory And The Calculation Of Tcmg2O4 Spinel Lattice Parameters, Jon Karlo Macias

Physics

The cohesive energy, lattice constant and bulk modulus of two simple HCP crystal structures of magnesium and technetium were calculated using the vienna ab initio simulation package (VASP) which is based on density functional theory (DFT). The same properties were determined for TcMg2O4 spinel. The theoretical results of the lattice constant of the pure crystals were compared to experimental results and found to be in excellent agreement with a difference of less than 2%. The results for the lattice constant of the TcMg2O4 spinel were found to be in excellent agreement as well with ...