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Articles 1 - 7 of 7
Full-Text Articles in Physical Sciences and Mathematics
Low-Lying Spin-Flip Excitonic States Of ����12��12 (��������)16 [��2��]4 Molecule (Mn12 − ����), Karma Dema
Low-Lying Spin-Flip Excitonic States Of ����12��12 (��������)16 [��2��]4 Molecule (Mn12 − ����), Karma Dema
Open Access Theses & Dissertations
Molecules and materials constructed from Mn atoms offer diverse assortments of geomet- rical and spin structures. The diversity of structures, in comparison with other transition metals, along with nature’s decision to use a Mn-based molecule to catalyze solar-driven water splitting and oxygen evolution, suggests that there is indeed something special about the location of Mn valence electrons, both energetically and geometrically, that endows Mn with its multifaceted behaviors that, in turn, provide such chemical, physical and mag- netic diversity. Based upon recent work on the Mn3 monomer and the Mn(taa) there is an expectation that Mn�� �� �� centers can …
Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala
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 …
Electron Binding Energy Of Polar Molecules Using Fermi Löwdin Orbital Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Electron Binding Energy Of Polar Molecules Using Fermi Löwdin Orbital Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Open Access Theses & Dissertations
Density functional theory (DFT) has become a standard method for electronic structure calculations in physics. The standard approximate density functional usually do not bind this class of anions, due to self-interaction error (SIE). We apply the recently developed Fermi Löwdin orbitals based self-interaction correction method (FLOSIC) with long-range diffuse Gaussian functions to study dipole bound anions and negatively charged water clusters. These calculations are carried out using Perdew-Wang (1992) local spin density PW91-LDA, Perdew-Burke-Ernzerhof PBE-GGA, and the recently developed Strongly Constrained and Appropriately Normed SCAN-meta-GGA functional which satisfies all the known constraints for exchange-correlation functional. Plot from FLOSIC density difference …
Study Of D-Electron Systems With Fermi-Lowdin Orbital Self-Interaction Correction, Prakash Mishra
Study Of D-Electron Systems With Fermi-Lowdin Orbital Self-Interaction Correction, Prakash Mishra
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the very popular and versatile methods for calculations to study electronic structure, and the accuracy of DFT depends on the approximation used in the exchange-correlation functional. One of the known problems with the approximation is that the widely used density functional approximations (DFA) suffer self-interaction errors. Systems with d-electrons such as transition metal oxides often show deviation of DFT predicted behavior from experimental result. SIE tends to unphysically lower the energies of fractionally occupied state which leads to deviation from piece-wise linear behavior of total energy between two integer occupations. This leads to …
Self-Interaction Corrected Polarizabilities Of Small Molecules, Sharmin Akter
Self-Interaction Corrected Polarizabilities Of Small Molecules, Sharmin Akter
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the most successful and popular computational Quantum Mechanical approaches to understand materials. DFT allows the prediction of material properties from the electron density. Although in principle density functional theory is exact, it, however, relies on approximate functional for exchange-correlation energy. Due to the approximate nature of the exchange-correlation functional, the self-Coulomb energy of the electrons is not exactly canceled out by the self-exchange leading the spurious self-interaction error (SIE). This error is responsible for the unphysical orbital energies of DFT and delocalization of the orbitals. The orbital energies of the valence electrons are …
Spectroscopic Analysis Of Neurotransmitters: A Theoretical And Experimental Raman Study, Matthew Alonzo
Spectroscopic Analysis Of Neurotransmitters: A Theoretical And Experimental Raman Study, Matthew Alonzo
Open Access Theses & Dissertations
Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant …
Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado
Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado
Open Access Theses & Dissertations
Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to …