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Metallic Solids

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

Colors and Magnetism

Colors and Magnetism

Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

Ionic Crystal Structures

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...

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[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst

[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst

Published on: May 21, 2019

Structure and Properties of Copper Pyrophosphate by First-Principle Calculations.

Anna Majtyka-Piłat¹, Marcin Wojtyniak², Łukasz Laskowski³

¹Institute of Materials Engineering, Faculty of Science and Technology, University of Silesia in Katowice, 75 Pułku Piechoty 1A, 41-500 Chorzow, Poland.

Materials (Basel, Switzerland)

|February 15, 2022

Summary

Density functional theory (DFT) calculations and UV-VIS spectroscopy reveal copper pyrophosphate dihydrate (CuPPD) is a semiconductor. The Hubbard correction accurately predicts its electronic band gap, enabling potential nanomaterial applications.

Keywords:

DFT electronic properties magnetic properties nanocrystals nanoreactors

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Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

Copper pyrophosphate dihydrate (CuPPD) is a material with potential applications in nanotechnology.
Understanding its electronic and magnetic properties is crucial for its development.

Purpose of the Study:

To investigate the structural, electronic, and magnetic properties of CuPPD using first-principle calculations.
To accurately determine the electronic band gap of CuPPD and compare it with experimental results.

Main Methods:

First-principle calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA) and a U-Hubbard correction.
Experimental measurement of the electronic band gap using ultraviolet-visible (UV-VIS) spectroscopy on CuPPD nanocrystals.

Main Results:

Standard GGA calculations inaccurately predicted the electronic band gap of CuPPD.
Incorporating the U-Hubbard correction (U = 4.64 eV) for Cu-3d and O-2p states accurately reproduced the experimental band gap of 2.34 eV.
The study confirmed the semiconductor nature of CuPPD.

Conclusions:

The DFT method with U-Hubbard correction is essential for accurately describing the electronic properties of CuPPD.
CuPPD exhibits semiconductor characteristics, making it a promising candidate for functional nanomaterials and quantum dots.