Journal ArticleDOI
Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy
TLDR
In this article, a combined experimental and theoretical study on the vibrational properties of tenorite CuO and paramelaconite Cu4O3 was performed using Raman scattering and infrared absorption spectroscopy.Abstract:
A combined experimental and theoretical study is reported on the vibrational properties of tenorite CuO and paramelaconite Cu4O3. The optically active modes have been measured by Raman scattering and infrared absorption spectroscopy. First-principles calculations have been carried out with the LDA+U approach to account for strong electron correlation in the copper oxides. The vibrational properties have been computed ab initio using the so-called direct method. Excellent agreement is found between the measured Raman and infrared peak positions and the calculated phonon frequencies at the Brillouin zone center, which allows the assignment of all prominent peaks of the Cu4O3 spectra. Through a detailed analysis of the displacement eigenvectors, it is shown that a close relationship exists between the Raman modes of CuO and Cu4O3.read more
Citations
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Journal ArticleDOI
CuO nanostructures: Synthesis, characterization, growth mechanisms, fundamental properties, and applications
Qiaobao Zhang,Kaili Zhang,Daguo Xu,Guangcheng Yang,Hui Huang,Fude Nie,Chenmin Liu,Shihe Yang +7 more
TL;DR: A comprehensive review of recent synthetic methods along with associated synthesis mechanisms, characterization, fundamental properties, and promising applications of Cupric oxide (CuO) nanostructures is presented in this article.
Journal ArticleDOI
Cu2O Nanowire Photocathodes for Efficient and Durable Solar Water Splitting
TL;DR: A new synthetic method to grow Cu2O nanowire arrays on conductive fluorine-doped tin oxide substrates with well-controlled phase and excellent electronic and photonic properties is developed and an innovative blocking layer strategy is introduced to enable high performance.
Journal ArticleDOI
In Situ Raman Spectroscopy of Copper and Copper Oxide Surfaces during Electrochemical Oxygen Evolution Reaction: Identification of CuIII Oxides as Catalytically Active Species
TL;DR: In this paper, X-ray diffraction, cyclic voltammetry, chronoamperometry, and in situ Raman spectroscopy were used to investigate the electrochemical oxygen evolution reaction (OER) on Cu, Cu2O, Cu(OH)2, and CuO catalysts.
Journal ArticleDOI
Green synthesis of CuO nanoparticles using Gloriosa superba L. extract and their antibacterial activity
TL;DR: In this paper, the synthesis of copper oxide nanoparticles (CuO Nps) using Gloriosa superba L. extract as fuel by solution combustion synthesis, their characterization and studies are presented.
Journal ArticleDOI
Nanostructured copper oxide semiconductors: a perspective on materials, synthesis methods and applications
Ahmad Sabirin Zoolfakar,Ahmad Sabirin Zoolfakar,Rozina Abdul Rani,Anthony J. Morfa,Anthony P. O'Mullane,Kourosh Kalantar-zadeh +5 more
TL;DR: In this article, a review of nanostructured CuxO focusing on their material properties, methods of synthesis and an overview of various applications that have been associated with the nanostructure of the oxides of copper is presented.
References
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Projector augmented-wave method
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.
Journal ArticleDOI
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Sergei L. Dudarev,Gianluigi A. Botton,Sergey Y. Savrasov,Colin J. Humphreys,Adrian P. Sutton +4 more
TL;DR: In this article, the authors improved the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide.