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Full-Text Articles in Mechanics of Materials

Emergent De Sitter Expansion And Closed Topology From The Cosmic Fabric Model As An Open Thermodynamic System: Resolving The Negative Bulk Modulus Paradox, T G. Tenev, C B. Ward, T F. Tenev, M F. Horstemeyer Jul 2026

Emergent De Sitter Expansion And Closed Topology From The Cosmic Fabric Model As An Open Thermodynamic System: Resolving The Negative Bulk Modulus Paradox, T G. Tenev, C B. Ward, T F. Tenev, M F. Horstemeyer

Faculty Publications and Presentations

The Cosmic Fabric Model establishes a continuum-mechanics isomorphism to General Relativity by representing physical space as an elastic three-dimensional hyperplate embedded in a four-dimensional spatial bulk. Reproducing vacuum kinematics requires a vanishing P-wave modulus, which in turn implies a negative bulk modulus—an apparent thermodynamic instability in a closed system. This paradox is resolved by recasting the framework as an open system: the instability is not pathological but instead drives cosmic expansion. In this interpretation, the observable universe is a lower-energy solid formed through continuous solidification from a higher-dimensional precursor fluid. Using multiplicative kinematics from finite-growth mechanics, the model shows that …


Lafe0.925ti0.075o3 Perovskite Coated With Ethyl Cellulose: A High-Stability, Low-Hysteresis Platform For Advanced Humidity Sensing, Akhmad Futukhillah Fataba Alaih, Djoko Triyono, Rifqi Almusawi Rafsanjani Jun 2026

Lafe0.925ti0.075o3 Perovskite Coated With Ethyl Cellulose: A High-Stability, Low-Hysteresis Platform For Advanced Humidity Sensing, Akhmad Futukhillah Fataba Alaih, Djoko Triyono, Rifqi Almusawi Rafsanjani

Makara Journal of Science

Humidity sensors are pivotal in numerous sectors, such as environmental monitoring, industrial automation, and health-care. This study presents the fabrication and detailed evaluation of an advanced humidity sensor using ethyl cellulose (EC)-coated LaFe0.925Ti0.075O3 (LFTO) perovskite nanoparticles synthesized via the sol-gel method. The LFTO nanopar-ticles exhibited a mesoporous structure with an enhanced surface area, which significantly improved their moisture adsorption capabilities. The innovative application of EC coating addresses critical substrate adhesion issues, enhancing mechanical stability without compromising sensor sensitivity. Comprehensive performance evaluations revealed minimal hysteresis (


Development Of Oxide And Oxynitride Thin Films For Advanced Optical Applications, Nathan Christopher Episcopo Dec 2025

Development Of Oxide And Oxynitride Thin Films For Advanced Optical Applications, Nathan Christopher Episcopo

Open Access Theses & Dissertations

To develop Ga2O3 and TiOₓNᵧ thin films for optical applications, the process–structure–properties relationship was investigated using a comprehensive set of characterization techniques to establish the atomic structure and composition of the films in relation to the deposition conditions. The results provide critical insights into how deposition parameters influence the atomic structure and composition during magnetron sputtering. Furthermore, the correlation between atomic structure and composition with the optical and electrical properties of the films was examined to determine how variations in these factors affect functional performance. Collectively, these findings offer the necessary information to target desirable optical properties for Ga2O3 and …


Advanced Study Of Nickel-Titanium Alloy: Effects Of Point Defects On Mechanical And Thermodynamic Properties, Diego Armando Juarez Rosales Jul 2025

Advanced Study Of Nickel-Titanium Alloy: Effects Of Point Defects On Mechanical And Thermodynamic Properties, Diego Armando Juarez Rosales

Open Access Theses & Dissertations

High-throughput first-principles calculations of point defects are emerging as a powerful tool to accelerate materials discovery in applications [1]. Substitutional, antisite, and vacancy defects can play an important role in the mechanical and thermal properties of intermetallic alloys [2]. In this present work I compute the thermal and mechanical properties of shape-memory alloy nickel-titaniun (NiTi) in the B19â?? martensitic and B2 austenitic phases from molecular dynamics (MD), using a second nearest neighbor (2NN) modified embedded atom method (MEAM) [3] classical potential in the temperature range from 200K to 600K and composition range from 45 atomic percent to 55 atomic percent …


Blade Design And Validation Of Hydrokinetic Turbine To Harvest Water Current Energy, Setare Sadeqi May 2024

Blade Design And Validation Of Hydrokinetic Turbine To Harvest Water Current Energy, Setare Sadeqi

LSU New Orleans Theses and Dissertations

The innovative aspect of this research lies in the careful integration of cutting-edge technologies throughout the entire process of designing, fabricating, and testing the carbon fiber propeller for the 3-bladed horizontal axis ocean current turbine (OCT). SolidWorks software played a pivotal role in the initial design phase, enabling a meticulous and precise modeling of the propeller's geometry. The utilization of SolidWorks allowed for a detailed exploration of various design parameters, ensuring that the propeller's structure and form were optimized for performance in ocean current conditions. Moving beyond the realm of virtual design, the choice of carbon fiber as the fabrication …


Numerical Simulation Of Laser Induced Elastic Waves In Response To Short And Ultrashort Laser Pulses., Alireza Zarei May 2024

Numerical Simulation Of Laser Induced Elastic Waves In Response To Short And Ultrashort Laser Pulses., Alireza Zarei

All Dissertations

In an era of intensified market competition, the demand for cost-effective, high-quality, high-performance, and reliable products continues to rise. Meeting this demand necessitates the mass production of premium products through the integration of cutting-edge technologies and advanced materials while ensuring their integrity and safety. In this context, Nondestructive Testing (NDT) techniques emerge as indispensable tools for guaranteeing the integrity, reliability, and safety of products across diverse industries.

Various NDT techniques, including ultrasonic testing, computed tomography, thermography, and acoustic emissions, have long served as cornerstones for inspecting materials and structures. Among these, ultrasonic testing stands out as the most prevalent method, …


Simulation Of Wave Propagation In Granular Particles Using A Discrete Element Model, Syed Tahmid Hussan Jan 2024

Simulation Of Wave Propagation In Granular Particles Using A Discrete Element Model, Syed Tahmid Hussan

College of Graduate Studies: Theses & Dissertations

The understanding of Bender Element mechanism and utilization of Particle Flow Code (PFC) to simulate the seismic wave behavior is important to test the dynamic behavior of soil particles. Both discrete and finite element methods can be used to simulate wave behavior. However, Discrete Element Method (DEM) is mostly suitable, as the micro scaled soil particle cannot be fully considered as continuous specimen like a piece of rod or aluminum. Recently DEM has been widely used to study mechanical properties of soils at particle level considering the particles as balls. This study represents a comparative analysis of Voigt and Best …


Reducing Food Scarcity: The Benefits Of Urban Farming, S.A. Claudell, Emilio Mejia Dec 2023

Reducing Food Scarcity: The Benefits Of Urban Farming, S.A. Claudell, Emilio Mejia

Journal of Nonprofit Innovation

Urban farming can enhance the lives of communities and help reduce food scarcity. This paper presents a conceptual prototype of an efficient urban farming community that can be scaled for a single apartment building or an entire community across all global geoeconomics regions, including densely populated cities and rural, developing towns and communities. When deployed in coordination with smart crop choices, local farm support, and efficient transportation then the result isn’t just sustainability, but also increasing fresh produce accessibility, optimizing nutritional value, eliminating the use of ‘forever chemicals’, reducing transportation costs, and fostering global environmental benefits.

Imagine Doris, who is …


Analyzing The Effects Of Ultrafast Laser Processing On Mechanical Properties Of 3d-Printed Pla Parts, Darshan Pramodbhai Yadav Dec 2023

Analyzing The Effects Of Ultrafast Laser Processing On Mechanical Properties Of 3d-Printed Pla Parts, Darshan Pramodbhai Yadav

Theses and Dissertations

Recent advances in additive manufacturing technologies have already led to wide-scale adoption of 3D-printed parts in various industries. The expansion in choice of materials that can be processed, particularly using Fused Deposition Modeling (FDM), and the steady advancements in dimensional accuracy control have extended the range of applications far beyond rapid prototyping. However, additive manufacturing still has considerable limitations compared to traditional and subtractive manufacturing processes. This work addresses limitations associated with the as-deposited surface roughness of 3D-printed parts. The effects of roughness-induced stress concentrations were studied on ultimate tensile strength and fatigue life. The samples were manufactured using a …


Magnetic Structures Of Sawtooth Olivines Mn2six 4 (X = S, Se) Determined Through Neutron Powder Diffraction, Melaku Sisay Tafere Dec 2022

Magnetic Structures Of Sawtooth Olivines Mn2six 4 (X = S, Se) Determined Through Neutron Powder Diffraction, Melaku Sisay Tafere

Open Access Theses & Dissertations

In olivine chalcogenide Mn2SiX 4 (X = S, Se) compounds, the Mn lattice produces a sawtooth, which is of critical significance in magnetism due to the potential for manifesting at bands in the magnon spectrum, a crucial component in magnonics. The compounds Mn2SiS4 and Mn2SiSe4 in Mn2SiX 4 family undergo antiferromagnetic phase transitions at T â?? 85 K and â?? 66 K, respectively, as determined from the specific heat, Cp(T). The average and local crystal structuresare determined using synchrotron X-ray, neutron diffraction, and X-ray total scattering data followed by Rietveld and pair distribution function (PDF) analysis. It is found from …


Plasmonic Nanomaterials-Based Point-Of-Care Biosensors, Rohit Gupta Aug 2022

Plasmonic Nanomaterials-Based Point-Of-Care Biosensors, Rohit Gupta

McKelvey School of Engineering Graduate Student Theses & Dissertations

Point-of-care (POC) biosensors, although rapid and easy-to-use, are orders magnitude less sensitive than laboratory-based tests. Further they are plagued by poor stability of recognition element thus limiting its widespread applicability in resource-limited settings. Therefore, there is a critical need for realizing stable POC biosensors with sensitivity comparable to gold-standard laboratory-based tests. This challenge constitutes the fundamental basis of this dissertation work– to expand access to quality and accurate biodiagnostic tools. At the heart of these solutions lies plasmonic nanoparticles which exhibit unique optical properties which are attractive for label-free and labelled biosensors.Firstly, we improve the stability and applicability of label-free …


Pressure-Induced Phase Transition And Electronic Structure Changes In Equiatomic Fev, Homero Reyes Pulido Aug 2022

Pressure-Induced Phase Transition And Electronic Structure Changes In Equiatomic Fev, Homero Reyes Pulido

Open Access Theses & Dissertations

Classical molecular dynamics methods can accurately describe a broad set of many-atomssystems. Although more economical, the results given by this framework lack the precision capable of density functional theory (DFT). Therefore, the structural stability of the B2 phase of a body-centered-cubic iron-vanadium (FeV) alloy using DFT on the electronic structure level is analyzed to verify and further explain classical results obtained by our group in this same alloy. Using Quantum Espresso and Phonopy for the computational simulations, the plotted band structure, electronic density of states (eDOS), phonon dispersions, charge density, and Fermi surfaces for various compressed unit cells are presented. …


Evolution Of The Magnetic Properties On Van Der Waals Layered Magnets Via Pressure And Proton Irradiation, Rubyann Olmos May 2022

Evolution Of The Magnetic Properties On Van Der Waals Layered Magnets Via Pressure And Proton Irradiation, Rubyann Olmos

Open Access Theses & Dissertations

Probing the magnetism in quasi two-dimensional materials has the potential in driving their properties towards future use in spin electronic based devices. Studying such layered magnets will enable the scientific community to uncover tunable exotic phases such as superconductivity, quantum paramagnetism, etc. This work examines the influence of two types of external perturbations, namely, the pressure and proton irradiation, on the magnetic properties of several compounds in the van der Waals crystal family.

Pressure has been found to induce structural and magnetic phase transitions in many of these materials. Using hydrostatic pressure as a disorderless approach to manipulate the interlayer …


Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang Sep 2021

Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang

Dissertations, Theses, and Capstone Projects

Nature usually divides complex systems into smaller building blocks specializing in a few tasks since one entity cannot achieve everything. Therefore, self-assembly is a robust tool exploited by Nature to build hierarchical systems that accomplish unique functions. The cell membrane distinguishes itself as an example of Nature’s self-assembly, defining and protecting the cell. By mimicking Nature’s designs using synthetically designed self-assemblies, researchers with advanced nanotechnological comprehension can manipulate these synthetic self-assemblies to improve many aspects of modern medicine and materials science. Understanding the competing underlying molecular interactions in self-assembly is always of interest to the academic scientific community and industry. …


Characterization Of Landslide Processes From Radar Remote Sensing And Hydromechanical Modeling, Yuankun Xu May 2021

Characterization Of Landslide Processes From Radar Remote Sensing And Hydromechanical Modeling, Yuankun Xu

Earth Sciences Theses and Dissertations

Landsides are a natural geomorphic process yet a dangerous hazard which annually causes thousands of casualties and billions of property loss in a global scale. Understanding landslide motion kinematics from early initiation to final deposition is critical for monitoring, assessing, and forecasting landslide movement in order to mitigate their hazards. Landslides occur under diverse environmental settings and appear in variable types; however, all types of landslides can be mechanically attributed to shearing failure at the basal surface due to stress regime shift contributed by internal and/or external forcing. Typical internal factors include soil/rock weathering, whereas typical external triggering forces encompass …


High Frequency Electron Spin Resonance Investigations On Quasi-Two-Dimensional Chromium Halide Magnets, Christian Saiz May 2021

High Frequency Electron Spin Resonance Investigations On Quasi-Two-Dimensional Chromium Halide Magnets, Christian Saiz

Open Access Theses & Dissertations

Broadening the knowledge and understanding on the magnetic correlations in van der Waals layered magnets is critical in realizing their potential next-generation applications in devices such as spintronics. In this study, we employ high frequency (ν = 120 GHz, 240 GHz) electron spin resonance (ESR) spectroscopy on plate-like CrX3 (where X = Cl, Br, I) to gain insight into the magnetic interactions as a function of temperature (200 – 4.4 K) and the angle of rotation θ (degrees). We find that the temperature dependence of the ESR linewidth is well described by the Ginzburg-Landau critical model, indicative of antiferromagnetic correlations …


Mechanical Behavior Of Cyclo-18 On Nickel And Copper Substrates, Reagan Michael Kraft May 2021

Mechanical Behavior Of Cyclo-18 On Nickel And Copper Substrates, Reagan Michael Kraft

Mechanical Engineering Undergraduate Honors Theses

Carbyne, an -hybridized allotrope of carbon, has been the subject of many studies recently due to its incredible mechanical properties and small size. More recently, another -hybridized allotrope known as cyclo-18, has gained interest. In this study, computational molecular dynamics will be used to determine the mechanical properties of cyclo-18. Peeling and shearing tests of the molecule will be conducted on nickel and copper, which are respectively active and less-active transition metals. Additionally, a carbyne chain of equal length will undergo the same tests on the copper substrate to compare the mechanical properties of the two. The results conclude that …


A Study Of The Frustrated Honeycomb Battery Material Na2ni2teo6, Nathan Christopher Episcopo May 2021

A Study Of The Frustrated Honeycomb Battery Material Na2ni2teo6, Nathan Christopher Episcopo

Open Access Theses & Dissertations

The P2-type layered hexagonal compound Na2Ni2TeO6 with Ni2+ on a honeycomb lattice was synthesized by the standard solid-state route. Structural characterization chemical phase purity was confirmed by Rietveld refinement of laboratory and synchrotron data. The crystal structure refines well in the P63/mcm space group. Single crystal growth trials using the self-flux-melt method were conducted with limited success. The magnetic transition temperature pertaining to Ni2+ lattice was confirmed by analysis of specific heat capacity to be . The magnetic susceptibility remains largely unchanged in magnetic field of and external pressure of . There is an almost linear response in isothermal magnetization …


First-Principles Studies Of Anion Engineering In Functional Ceramics, Steven Timothy Hartman May 2020

First-Principles Studies Of Anion Engineering In Functional Ceramics, Steven Timothy Hartman

McKelvey School of Engineering Graduate Student Theses & Dissertations

Ceramic materials display a wide variety of valuable properties, such as ferroelectricity, superconductivity, and magnetic ordering, due to the partially covalent bonds which connect the cations and anions. While many breakthroughs have been made by mixing multiple cations on a sublattice, the equivalent mixed-anion ceramics have not received nearly as much attention, despite the key role the anion plays in the materials’ properties. There is great potential for functional ceramics design using anion engineering, which aims to tune the materials properties by adding and removing different types of anions in existing classes of ceramic materials. In this dissertation, I present …


Development Of Software Tools And Experimental In Situ Electron Spin Resonance For Characterizing The Magnetic And Electrocatalytic Properties Of Transition Metal Chalcogenide Crystals, Jose Armando Delgado Jan 2020

Development Of Software Tools And Experimental In Situ Electron Spin Resonance For Characterizing The Magnetic And Electrocatalytic Properties Of Transition Metal Chalcogenide Crystals, Jose Armando Delgado

Open Access Theses & Dissertations

Studying the magnetic properties and crystal defects of transition metal chalcogenide crystals is of paramount importance for utilizing them for next generation spintronics devices and hydrogen evolution reaction catalysts. Hydrothermally grown transition metal chalcogenide nanocrystals (MoS2, Ru2S3, Rh2S3, Co2S8) were chosen as catalysts for the hydrogen evolution reaction due to their low dimensionality and previous utilization as catalysts for hydrodesulfurization. The relationship between crystal defect sites and catalytic activity must be discerned to maximize the efficiency of hydrogen production during the hydrogen evolution reaction. ESR spectroscopy was utilized as a spin sensitive technique to study the defects and local changes …


Investigation Of Fundamental Principles Of Rigid Body Impact Mechanics, Khalid Alluhydan Jul 2019

Investigation Of Fundamental Principles Of Rigid Body Impact Mechanics, Khalid Alluhydan

Mechanical Engineering Research Theses and Dissertations

In impact mechanics, the collision between two or more bodies is a common, yet a very challenging problem. Producing analytical solutions that can predict the post-collision motion of the colliding bodies require consistent modeling of the dynamics of the colliding bodies. This dissertation presents a new method for solving the two and multibody impact problems that can be used to predict the post-collision motion of the colliding bodies. Also, we solve the rigid body collision problem of planar kinematic chains with multiple contacts with external surfaces.

In the first part of this dissertation, we study planar collisions of Balls and …


Transferring Power Through A Magnetic Couple, Nickolas Cruz Villalobos Jr. May 2019

Transferring Power Through A Magnetic Couple, Nickolas Cruz Villalobos Jr.

Senior Theses

Properties of several working magnetic coupled rotors have been measured and their performance compared to theoretical models. Axial magnetic couplers allow rotors to work within harsh environments, without the need for seals, proper alignment, or overload protection on a motor. The influence of geometrical parameters, such as distance from the center of the rotors, polarity arrangement, and the number of dipole pairs were experimentally tested. These results can be used to improve rotor designs, to increase strength and efficiency.


Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller May 2019

Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller

Graduate Theses and Dissertations

Materials with features at the nanoscale can provide unique mechanical properties and increased functionality when included as part of a nanocomposite. This dissertation utilizes computational methods at multiple scales, including molecular dynamics (MD) and density functional theory (DFT), and the coupled atomistic and discrete dislocation multiscale method (CADD), to predict the mechanical properties of nanocomposites possessing nanomaterials that are either 1-D (carbyne chains), 2-D (graphene sheets), or 3-D (Al/amorphous-Si core-shell nanorod).

The MD method is used to model Ni-graphene nanocomposites. The strength of a Ni-graphene nanocomposite is found to improve by increasing the gap between the graphene sheet and a …


Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala Jan 2019

Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala

Open Access Theses & Dissertations

Methyl ammonium lead halide (MAPbX3) perovskite based solar cells have recently emerged as promising class of materials for photovoltaic applications with efficiencies reaching over 22%. Designing interfaces with strong binding is vital to developing efficient, high-performing solar cells. Fullerene-based materials are widely employed as efficient electron acceptors and can serve as electron transporting layer in perovskite based solar cells. We have studied interfaces of methyl ammonium lead iodide MAPbI3 with Sc3N@C80 fullerene and Sc3N@C80PCBM fullerene derivate within the density functional formalism. Different surface terminations and orientations of the methyl ammonium are examined for binding of the fullerene layer. Our calculated …


The Drag Coefficient Of Varying Dimple Patterns, James M. Seeley, Michael S. Crosser May 2018

The Drag Coefficient Of Varying Dimple Patterns, James M. Seeley, Michael S. Crosser

Senior Theses

There are many golf balls on the market today with varying dimple sizes, shapes, and distribution. These proprietary differences are all designed to reduce drag on the balls during flight, allowing golfers to hit the ball farther distances. There are limited published studies comparing how varying the dimples affects the reduction of drag. An experiment was developed in which golf balls were pulled through a water tank to measure the drag force acting on each ball. The water was chosen to allow for testing at slower velocities than the typical necessary speeds to cause turbulence for balls traveling in air. …


Magnetic And Catalytic Properties Of Transition Metal Doped Mos2 Nanocrystals, Luis Martinez Jan 2018

Magnetic And Catalytic Properties Of Transition Metal Doped Mos2 Nanocrystals, Luis Martinez

Open Access Theses & Dissertations

Magnetism and catalytic activity of nanoscale layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have gained an increasing research interest in the recent past. To broaden the current knowledge and understanding on this subject, in this work, together with my collaborators, I study the magnetic and electrocatalytic properties of hydrothermally grown pristine and transition metal doped (10% of Co, Ni, Fe and Mn) 2H-MoS2 nanosheets/nanocrystals (NCs), with the particle size of 25-30 nm. A broad range of experimental measurements such as x-ray diffraction, transmission electron microscopy, x-ray photo absorption spectroscopy, Raman spectroscopy, magnetic, catalytic and electron spin resonance have been employed …


Formation Of Mound-Like Multiscale Surface Structures On Titanium By Femtosecond Laser Processing, Edwin Peng, Alfred Tsubaki, Craig A. Zuhlke, Ryan Bell, Meiyu Wang, Dennis R. Alexander, George Gogos, Jeffrey E. Shield Mar 2017

Formation Of Mound-Like Multiscale Surface Structures On Titanium By Femtosecond Laser Processing, Edwin Peng, Alfred Tsubaki, Craig A. Zuhlke, Ryan Bell, Meiyu Wang, Dennis R. Alexander, George Gogos, Jeffrey E. Shield

Department of Mechanical and Materials Engineering: Dissertations, Theses, and Student Research

Surface Functionalization Technique • Femtosecond Laser Surface Processing (FLSP) • Utilize high power, femtosecond (10-15 s) laser pulses • Produce self-organized, multiscale surface micro/nanostructures • Diverse range of applicable substrates: semiconductors, metals, polymers, & composites

Why? • What are the different types of FLSP structures on Ti? • Physical evidence needed for FLSP formation models • Optimize FLSP of Ti for biomedical & other applications

How? • Obtain evidence of mound growth processes by examining underlying microstructure • Utilize dual beam Scanning Electron Microscope-Focused Ion Beam instrument to cross section surface structures & fabricate transmission electron microscopy samples


Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle Jan 2017

Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle

Open Access Theses & Dissertations

A density functional theory (DFT) study on the geometric and electronic structure of C60 and Sc3N@C80 along with their adsorption on pristine single layer graphene (SLG) is presented. C60 is found to adsorb in two nearly degenerate configurations: (i) with a pentagon facing the SLG, which is the most stable one, and (ii) with a hexagon facing the SLG in a face-to-face perfect alignment, rarely common in Ï?â??Ï? interactions, 0.06 eV higher in energy. The calculated binding energy of 0.76 eV, which includes dispersion effects, is in good agreement with previous theoretical and experimental reports. On the contrary, Sc3N@C80 adsorption …


Electronic Structure Studies On Transition Metal Containing Endohedral Fullerenes, Carbon Onions And Zinc Sulfide Cages, Shusil Bhusal Jan 2017

Electronic Structure Studies On Transition Metal Containing Endohedral Fullerenes, Carbon Onions And Zinc Sulfide Cages, Shusil Bhusal

Open Access Theses & Dissertations

We present the most stable structures for VXSc3-XN@C2n (where X=1-3 and 2n=70, 76, 78 and 80) using a systematic procedure that involves all possible isomers of the host fullerene cages. Subsequently, a detailed investigation of structural and electronic properties of the lowest energy isomers is performed using density functional theory in combination with large polarized Gaussian basis sets. The search procedure developed involved structural optimizations of thousands of fullerenes and correctly identifies the experimentally observed VSc2N@C80 and V2ScN@C80 isomer as the most stable structures. The structural analysis shows that a few V-doped endohedral fullerenes do not follow the isolated pentagon …


Methods For Producing Graphene From Petroleum By-Products, Eva M. Deemer Jan 2017

Methods For Producing Graphene From Petroleum By-Products, Eva M. Deemer

Open Access Theses & Dissertations

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