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Full-Text Articles in Chemistry
Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva
Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva
Dissertations, Master's Theses and Master's Reports
The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group …
Synthesis Of Graphene Using Plasma Etching And Atmospheric Pressure Annealing: Process And Sensor Development, Andrew Robert Graves
Synthesis Of Graphene Using Plasma Etching And Atmospheric Pressure Annealing: Process And Sensor Development, Andrew Robert Graves
Graduate Theses, Dissertations, and Problem Reports
Having been theorized in 1947, it was not until 2004 that graphene was first isolated. In the years since its isolation, graphene has been the subject of intense, world-wide study due to its incredibly diverse array of useful properties. Even though many billions of dollars have been spent on its development, graphene has yet to break out of the laboratory and penetrate mainstream industrial applications markets. This is because graphene faces a ‘grand challenge.’ Simply put, there is currently no method of manufacturing high-quality graphene on the industrial scale. This grand challenge looms particularly large for electronic applications where the …
Probing Bonding And Dynamics At Heterogeneous Adsorbate/Graphene Interfaces, Eric Charles Mattson
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 …
Band Structures Of Layered Carbon/Boron Nitride Materials With Commensurate Lattices, Christopher C. Wells
Band Structures Of Layered Carbon/Boron Nitride Materials With Commensurate Lattices, Christopher C. Wells
Legacy Theses & Dissertations (2009 - 2024)
The electronic structures of systems consisting of hexagonal boron nitride layers and graphite sheets have been investigated in detail using density functional theory methods with two exchange correlation functions (local density approximation and generalized gradient approximation). The experimental data of graphene, graphite, monolayer hexagonal BN, and hexagonal BN were reproduced well with computational models. The commensurate models used in the investigation were generated by taking the averages of the lattice constants for graphite and h-BN.