Structure and Properties of Copper Pyrophosphate by First-Principle Calculations

Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functi...

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Bibliographic Details
Published in:Materials 2022-01, Vol.15 (3), p.842
Main Authors: Majtyka-Piłat, Anna, Wojtyniak, Marcin, Laskowski, Łukasz, Chrobak, Dariusz
Format: Article
Language:English
Subjects:
Approximation
Catalysis
Copper
Density functional theory
Energy
Energy bands
Energy gap
First principles
Magnetic properties
Mathematical analysis
Nanocrystals
Nanomaterials
Quantum dots
RNA polymerase
Severe acute respiratory syndrome coronavirus 2
Silicon dioxide
Spectrum analysis
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Summary:Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functional ( ) supplemented by an on-site Coulomb self-interaction ( -Hubbard term). It was confirmed that the GGA method did not provide a satisfactory result in predicting the electronic energy band gap width ( ) of the CuPPD crystals. Simultaneously, we measured the of CuPPD nanocrystal placed inside mesoporous silica using the ultraviolet-visible spectroscopy (UV-VIS) technique. The proposed Hubbard correction for Cu-3d and O-2p states at = 4.64 eV reproduces the experimental value of = 2.34 eV. The electronic properties presented in this study and the results of UV-VIS investigations likely identify the semiconductor character of CuPPD crystal, which raises the prospect of using it as a component determining functional properties of nanomaterials, including quantum dots.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma15030842