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Full-Text Articles in Physics
The Conundrum Of Relaxation Volumes In First-Principles Calculations Of Charged Defects In Uo₂, Anuj Goyal, Kiran Mathew, Richard G. Hennig, Aleksandr V. Chernatynskiy
The Conundrum Of Relaxation Volumes In First-Principles Calculations Of Charged Defects In Uo₂, Anuj Goyal, Kiran Mathew, Richard G. Hennig, Aleksandr V. Chernatynskiy
Physics Faculty Research & Creative Works
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, seemingly unphysically large. We focus on UO2 as our primary material of interest, but also consider Si and GaAs to reveal the generality of our results. In this work, we investigate the possible reasons for this and revisit the methods that address the calculation of charged defects in periodic DFT. We probe the dependence of the proposed energy corrections to charged defect formation energies on relaxation volumes and find that corrections such as potential alignment remain ambiguous with …
Structure, Stability And Vibrational Properties Of Cdse Wurtzite Molecules And Nanocrystals: A Dft Study, Mudar A. Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed
Structure, Stability And Vibrational Properties Of Cdse Wurtzite Molecules And Nanocrystals: A Dft Study, Mudar A. Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed
Karbala International Journal of Modern Science
Bare and hydrogen passivated CdSe wurtzite molecules and nanostructures are investigated. The investigation is performed using wurtzoid structures that represent the wurtzite structure at the molecular and nanoscale region. The results show that the energy gap of bare and hydrogen passivated CdSe molecules is higher than and converges to the experimental bulk energy gap. Vibrational analysis of wurtzoid molecules shows that the experimental longitudinal optical mode is in between bare and hydrogen passivated CdSe molecules and very near to bare molecules. The stability of wurtzoid molecules against transition to CdSe diamondoids and cuboids that represent the molecular scale of diamond …
A Hydrogen-Bond Stabilized Mechanism Of Oxygen Evolution In Photosystem Ii: A Proposed Computational Experiment, Christopher King
A Hydrogen-Bond Stabilized Mechanism Of Oxygen Evolution In Photosystem Ii: A Proposed Computational Experiment, Christopher King
Undergraduate Theses, Professional Papers, and Capstone Artifacts
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 …